3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol

C23H28N4OS — CID 136639929

IUPAC3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
SMILESCc1cc(CCCO)ccc1[C@@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C23H28N4OS/c1-15-13-17(7-6-12-28)9-10-18(15)22-20-21(19-8-4-5-11-24-19)26-27(3)23(20)25-16(2)14-29-22/h4-5,8-11,13,16,22,25,28H,6-7,12,14H2,1-3H3/t16-,22-/m0/s1
InChIKeyOYMCFGYHLBQEGA-AOMKIAJQSA-N
MW408.57 g/mol
LogP4.35
Rot. Bonds5

About 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol

3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol (PubChem CID 136639929) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
PubChem CID136639929
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
SMILESCc1cc(CCCO)ccc1[C@@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C23H28N4OS/c1-15-13-17(7-6-12-28)9-10-18(15)22-20-21(19-8-4-5-11-24-19)26-27(3)23(20)25-16(2)14-29-22/h4-5,8-11,13,16,22,25,28H,6-7,12,14H2,1-3H3/t16-,22-/m0/s1
InChIKeyOYMCFGYHLBQEGA-AOMKIAJQSA-N
XLogP4.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640071
4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
CID 136640169
3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
CID 136640025
(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
4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640141
[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
CID 136640201
4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136640132
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
[(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
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
CID 136634682
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
2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
CID 136640184

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol?
The IUPAC name of 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol (CID 136639929) is 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol is Cc1cc(CCCO)ccc1[C@@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol?
The InChIKey is OYMCFGYHLBQEGA-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-15-13-17(7-6-12-28)9-10-18(15)22-20-21(19-8-4-5-11-24-19)26-27(3)23(20)25-16(2)14-29-22/h4-5,8-11,13,16,22,25,28H,6-7,12,14H2,1-3H3/t16-,22-/m0/s1.
What are the key properties of 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol?
3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol has a molecular weight of 408.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol is sourced from PubChem (CID 136639929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).