(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H28N4OS — CID 26223599

IUPAC(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2cccs2)c2c1CC[C@H](N1CCCCCC1)C2
InChIInChI=1S/C20H28N4OS/c1-23-18-9-8-15(24-10-4-2-3-5-11-24)13-17(18)19(22-23)20(25)21-14-16-7-6-12-26-16/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyHLBIISUCORJADQ-HNNXBMFYSA-N
MW372.54 g/mol
LogP3.14
Rot. Bonds4

About (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26223599) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26223599
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2cccs2)c2c1CC[C@H](N1CCCCCC1)C2
InChIInChI=1S/C20H28N4OS/c1-23-18-9-8-15(24-10-4-2-3-5-11-24)13-17(18)19(22-23)20(25)21-14-16-7-6-12-26-16/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyHLBIISUCORJADQ-HNNXBMFYSA-N
XLogP3.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

1-methyl-5-[(2-methylphenyl)methylamino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162368
azepan-1-yl-(1-methyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45164485
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161970
(5R)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 31018364
N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164639
N-(furan-2-ylmethyl)-N,1-dimethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164401
5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163019
[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26221601
4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126446363
N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-thiophen-2-ylacetamide
CID 71808457
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066603
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660417

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26223599) is (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is Cn1nc(C(=O)NCc2cccs2)c2c1CC[C@H](N1CCCCCC1)C2.
What is the InChIKey of (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is HLBIISUCORJADQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-23-18-9-8-15(24-10-4-2-3-5-11-24)13-17(18)19(22-23)20(25)21-14-16-7-6-12-26-16/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26223599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).