[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

C21H33N5O3S2 — CID 24658596

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)cc12
InChIInChI=1S/C21H33N5O3S2/c1-16(2)15-26-21-18(17(3)22-26)14-19(30-21)20(27)23-10-12-25(13-11-23)31(28,29)24-8-6-4-5-7-9-24/h14,16H,4-13,15H2,1-3H3
InChIKeyICWZIHBNYCAWFQ-UHFFFAOYSA-N
MW467.66 g/mol
LogP2.94
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 24658596) has the molecular formula C21H33N5O3S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID24658596
Molecular FormulaC21H33N5O3S2
Molecular Weight467.66 g/mol
Exact Mass467.20
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)cc12
InChIInChI=1S/C21H33N5O3S2/c1-16(2)15-26-21-18(17(3)22-26)14-19(30-21)20(27)23-10-12-25(13-11-23)31(28,29)24-8-6-4-5-7-9-24/h14,16H,4-13,15H2,1-3H3
InChIKeyICWZIHBNYCAWFQ-UHFFFAOYSA-N
XLogP2.94
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 25489193
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 40986611
[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769213
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
N-[1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 112822529
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 55498156
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 40809148
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416107

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 24658596) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)cc12.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is ICWZIHBNYCAWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S2/c1-16(2)15-26-21-18(17(3)22-26)14-19(30-21)20(27)23-10-12-25(13-11-23)31(28,29)24-8-6-4-5-7-9-24/h14,16H,4-13,15H2,1-3H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 467.66 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 24658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).