1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide

C22H28N6O3S — CID 59453971

IUPAC1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide
SMILESCCCC[C@H](NC(=O)c1cccc2c1cnn2C)C(=O)N[C@H]1CCC[C@H]1c1n[nH]c(=S)o1
InChIInChI=1S/C22H28N6O3S/c1-3-4-9-17(25-19(29)13-7-6-11-18-15(13)12-23-28(18)2)20(30)24-16-10-5-8-14(16)21-26-27-22(32)31-21/h6-7,11-12,14,16-17H,3-5,8-10H2,1-2H3,(H,24,30)(H,25,29)(H,27,32)/t14-,16+,17+/m1/s1
InChIKeyXHFTWGSNIZMLEQ-PVAVHDDUSA-N
MW456.57 g/mol
LogP3.36
Rot. Bonds8

About 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide

1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide (PubChem CID 59453971) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide
PubChem CID59453971
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide
SMILESCCCC[C@H](NC(=O)c1cccc2c1cnn2C)C(=O)N[C@H]1CCC[C@H]1c1n[nH]c(=S)o1
InChIInChI=1S/C22H28N6O3S/c1-3-4-9-17(25-19(29)13-7-6-11-18-15(13)12-23-28(18)2)20(30)24-16-10-5-8-14(16)21-26-27-22(32)31-21/h6-7,11-12,14,16-17H,3-5,8-10H2,1-2H3,(H,24,30)(H,25,29)(H,27,32)/t14-,16+,17+/m1/s1
InChIKeyXHFTWGSNIZMLEQ-PVAVHDDUSA-N
XLogP3.36
TPSA117.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-5-amino-1-oxo-1-[[(2R)-2-(2H-tetrazol-5-yl)cyclopentyl]amino]pentan-2-yl]-1-methylindazole-4-carboxamide
CID 145488359
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindazole-3-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453915
6-chloro-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2H-tetrazol-5-yl)cyclopentyl]amino]hexan-2-yl]pyridine-2-carboxamide
CID 59453896
N-[(2S)-1-[[(2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453796
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453871
(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 175201136
cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453841
2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 146462298
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindole-5-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453855
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-3-methoxybenzamide
CID 59454084
cis-methyl (1R,2S)-2-[[(2S)-2-[(3-methoxybenzoyl)amino]hexanoyl]amino]cyclopentane-1-carboxylate
CID 59453905
2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]hexanoic acid
CID 137119720

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide (CID 59453971) is 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide is CCCC[C@H](NC(=O)c1cccc2c1cnn2C)C(=O)N[C@H]1CCC[C@H]1c1n[nH]c(=S)o1.
What is the InChIKey of 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide?
The InChIKey is XHFTWGSNIZMLEQ-PVAVHDDUSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-3-4-9-17(25-19(29)13-7-6-11-18-15(13)12-23-28(18)2)20(30)24-16-10-5-8-14(16)21-26-27-22(32)31-21/h6-7,11-12,14,16-17H,3-5,8-10H2,1-2H3,(H,24,30)(H,25,29)(H,27,32)/t14-,16+,17+/m1/s1.
What are the key properties of 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide?
1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 59453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).