1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane

C25H26N4O2S — CID 159061684

IUPAC1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cnn(Cc3ccccc3)c2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C24H22N4O2S.CH4/c1-27-21-10-17-8-5-9-18(17)11-22(21)31-15-20(24(27)30)26-23(29)19-12-25-28(14-19)13-16-6-3-2-4-7-16;/h2-8,10-12,14,20H,9,13,15H2,1H3,(H,26,29);1H4/t20-;/m0./s1
InChIKeyJYNYIPHHJKDCCU-BDQAORGHSA-N
MW446.58 g/mol
LogP4.00
Rot. Bonds4

About 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane

1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane (PubChem CID 159061684) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane.

Molecular Properties

Compound Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane
PubChem CID159061684
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2cnn(Cc3ccccc3)c2)CSc2cc3c(cc21)C=CC3
InChIInChI=1S/C24H22N4O2S.CH4/c1-27-21-10-17-8-5-9-18(17)11-22(21)31-15-20(24(27)30)26-23(29)19-12-25-28(14-19)13-16-6-3-2-4-7-16;/h2-8,10-12,14,20H,9,13,15H2,1H3,(H,26,29);1H4/t20-;/m0./s1
InChIKeyJYNYIPHHJKDCCU-BDQAORGHSA-N
XLogP4.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane with MolForge

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Related Compounds

1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
CID 159417985
2-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-3H-pyrrole-4-carboxamide
CID 158534677
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
CID 160561524
1-benzyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)pyrazole-4-carboxamide
CID 138994345
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
1-benzyl-N-[(3R)-8-(3,3-dimethyl-2-oxoazetidin-1-yl)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952080
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952081
1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952397
1-benzylpyrazole-4-carbohydrazide
CID 83386286

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane?
The IUPAC name of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane (CID 159061684) is 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane.
What is the SMILES notation for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane?
The canonical SMILES for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane is C.CN1C(=O)[C@@H](NC(=O)c2cnn(Cc3ccccc3)c2)CSc2cc3c(cc21)C=CC3.
What is the InChIKey of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane?
The InChIKey is JYNYIPHHJKDCCU-BDQAORGHSA-N. The full InChI is InChI=1S/C24H22N4O2S.CH4/c1-27-21-10-17-8-5-9-18(17)11-22(21)31-15-20(24(27)30)26-23(29)19-12-25-28(14-19)13-16-6-3-2-4-7-16;/h2-8,10-12,14,20H,9,13,15H2,1H3,(H,26,29);1H4/t20-;/m0./s1.
What are the key properties of 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane?
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane has a molecular weight of 446.58 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]pyrazole-4-carboxamide;methane is sourced from PubChem (CID 159061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).