N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

C18H29N3O3S2 — CID 11938399

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyLVVUEQFZNJUDMQ-OAGGEKHMSA-N
MW399.58 g/mol
LogP2.00
Rot. Bonds5

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (PubChem CID 11938399) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
PubChem CID11938399
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyLVVUEQFZNJUDMQ-OAGGEKHMSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
N-(2,3-dimethylcyclohexyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 42913737
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11938600
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 129377454
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 45281379
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (CID 11938399) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is LVVUEQFZNJUDMQ-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/t14-,15-,16+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 399.58 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 11938399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).