1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone

C25H22ClN5OS — CID 161061198

IUPAC1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone
SMILESCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Cc2cccnc2)cc1Cl
InChIInChI=1S/C25H22ClN5OS/c1-31-25-22(23(30-31)20-6-2-3-10-28-20)24(33-12-11-29-25)18-8-7-17(14-19(18)26)21(32)13-16-5-4-9-27-15-16/h2-10,14-15,24,29H,11-13H2,1H3
InChIKeyUDKMCLQWHCOJSZ-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.20
Rot. Bonds5

About 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone

1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone (PubChem CID 161061198) has the molecular formula C25H22ClN5OS and a molecular weight of 476.01 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone
PubChem CID161061198
Molecular FormulaC25H22ClN5OS
Molecular Weight476.01 g/mol
Exact Mass475.12
IUPAC Name1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone
SMILESCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Cc2cccnc2)cc1Cl
InChIInChI=1S/C25H22ClN5OS/c1-31-25-22(23(30-31)20-6-2-3-10-28-20)24(33-12-11-29-25)18-8-7-17(14-19(18)26)21(32)13-16-5-4-9-27-15-16/h2-10,14-15,24,29H,11-13H2,1H3
InChIKeyUDKMCLQWHCOJSZ-UHFFFAOYSA-N
XLogP5.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640031
1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136639923
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640010
4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-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;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-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 159869225
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685
[(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate
CID 158609189
(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
CID 136634684
6-(2-pyridin-3-ylacetyl)-1H-quinolin-2-one
CID 19854669
(4S)-4-benzyl-1-methyl-3-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136882356
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone (CID 161061198) is 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone is Cn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(C(=O)Cc2cccnc2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone?
The InChIKey is UDKMCLQWHCOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5OS/c1-31-25-22(23(30-31)20-6-2-3-10-28-20)24(33-12-11-29-25)18-8-7-17(14-19(18)26)21(32)13-16-5-4-9-27-15-16/h2-10,14-15,24,29H,11-13H2,1H3.
What are the key properties of 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone?
1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone has a molecular weight of 476.01 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 161061198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).