1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone

C81H81N15O3S3 — CID 157068011

IUPAC1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1cc(C(=O)Cc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@@H]1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@H]1SCCNc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/3C27H27N5OS/c3*1-17-15-20(23(33)16-19-7-6-12-28-18(19)2)9-10-21(17)26-24-25(22-8-4-5-11-29-22)31-32(3)27(24)30-13-14-34-26/h3*4-12,15,26,30H,13-14,16H2,1-3H3/t2*26-;/m10./s1
InChIKeyACCIEKDAHIILKT-BRLFTNGRSA-N
MW1408.84 g/mol
LogP15.50
Rot. Bonds15

About 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone

1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 157068011) has the molecular formula C81H81N15O3S3 and a molecular weight of 1408.84 g/mol. Its IUPAC name is 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID157068011
Molecular FormulaC81H81N15O3S3
Molecular Weight1408.84 g/mol
Exact Mass1407.58
IUPAC Name1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1cc(C(=O)Cc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@@H]1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@H]1SCCNc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/3C27H27N5OS/c3*1-17-15-20(23(33)16-19-7-6-12-28-18(19)2)9-10-21(17)26-24-25(22-8-4-5-11-29-22)31-32(3)27(24)30-13-14-34-26/h3*4-12,15,26,30H,13-14,16H2,1-3H3/t2*26-;/m10./s1
InChIKeyACCIEKDAHIILKT-BRLFTNGRSA-N
XLogP15.50
TPSA218.10 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.84
LogP ≤ 515.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136216201
3-methyl-N-(2-methyl-3-pyridinyl)-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzamide
CID 136216254
4-(1-ethyl-3-(pyridin-2-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(1-methyl-1H-pyrazol-5-yl)benzamide
CID 136216310
N-(2,5-dimethylpyrazol-3-yl)-4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methylbenzamide
CID 136216311
4-[(4R)-1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136639886
3-methyl-N-(2-methyl-3-pyridyl)-4-[1-methyl-3-(2-pyridyl)-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepin-4-yl]benzamide
CID 136639890
4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(2H-tetrazol-5-yl)benzamide
CID 136639911
4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 136639973
3-methyl-N-(2-methyl-3-pyridinyl)-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzamide
CID 136640022
4-(1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 136640026
4-methyl-N-(2-methyl-3-pyridinyl)-3-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzamide
CID 136640156
4-[(4S)-1-ethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136640157

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone (CID 157068011) is 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1cc(C(=O)Cc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@@H]1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@H]1SCCNc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is ACCIEKDAHIILKT-BRLFTNGRSA-N. The full InChI is InChI=1S/3C27H27N5OS/c3*1-17-15-20(23(33)16-19-7-6-12-28-18(19)2)9-10-21(17)26-24-25(22-8-4-5-11-29-22)31-32(3)27(24)30-13-14-34-26/h3*4-12,15,26,30H,13-14,16H2,1-3H3/t2*26-;/m10./s1.
What are the key properties of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 1408.84 g/mol, XLogP of 15.50, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 157068011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).