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

C27H28N6OS — CID 136640157

IUPAC4-[(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
SMILESCCn1nc(-c2ccccn2)c2c1NCCS[C@H]2c1ccc(C(=O)Nc2cccnc2C)cc1C
InChIInChI=1S/C27H28N6OS/c1-4-33-26-23(24(32-33)22-8-5-6-12-29-22)25(35-15-14-30-26)20-11-10-19(16-17(20)2)27(34)31-21-9-7-13-28-18(21)3/h5-13,16,25,30H,4,14-15H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyIAOAJRBWFHAQNQ-VWLOTQADSA-N
MW484.63 g/mol
LogP5.48
Rot. Bonds5

About 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

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 (PubChem CID 136640157) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID136640157
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name4-[(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
SMILESCCn1nc(-c2ccccn2)c2c1NCCS[C@H]2c1ccc(C(=O)Nc2cccnc2C)cc1C
InChIInChI=1S/C27H28N6OS/c1-4-33-26-23(24(32-33)22-8-5-6-12-29-22)25(35-15-14-30-26)20-11-10-19(16-17(20)2)27(34)31-21-9-7-13-28-18(21)3/h5-13,16,25,30H,4,14-15H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyIAOAJRBWFHAQNQ-VWLOTQADSA-N
XLogP5.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(-c2ccccn2)c2c1NCCS[C@H]2c1ccc(C(=O)Nc2cccnc2C)cc1C.
What is the InChIKey of 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?
The InChIKey is IAOAJRBWFHAQNQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-4-33-26-23(24(32-33)22-8-5-6-12-29-22)25(35-15-14-30-26)20-11-10-19(16-17(20)2)27(34)31-21-9-7-13-28-18(21)3/h5-13,16,25,30H,4,14-15H2,1-3H3,(H,31,34)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).