N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

C17H29N3O2S — CID 111507523

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H29N3O2S/c1-14(21)11-17(2,3)13-18-16(22)20-8-6-19(7-9-20)12-15-5-4-10-23-15/h4-5,10,14,21H,6-9,11-13H2,1-3H3,(H,18,22)
InChIKeyOANGFJYSDYMWHA-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.37
Rot. Bonds6

About N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 111507523) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
PubChem CID111507523
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H29N3O2S/c1-14(21)11-17(2,3)13-18-16(22)20-8-6-19(7-9-20)12-15-5-4-10-23-15/h4-5,10,14,21H,6-9,11-13H2,1-3H3,(H,18,22)
InChIKeyOANGFJYSDYMWHA-UHFFFAOYSA-N
XLogP2.37
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 111507374
N-(4-hydroxy-2,2-dimethylpentyl)thiomorpholine-4-carboxamide
CID 111507324
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
4-(2,2-difluoroethyl)-N-(4-hydroxy-2,2-dimethylpentyl)piperazine-1-carboxamide
CID 111507298
N-pentan-3-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 134001749
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
N-(3-methoxypropyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185583
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide (CID 111507523) is N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide is CC(O)CC(C)(C)CNC(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is OANGFJYSDYMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14(21)11-17(2,3)13-18-16(22)20-8-6-19(7-9-20)12-15-5-4-10-23-15/h4-5,10,14,21H,6-9,11-13H2,1-3H3,(H,18,22).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 339.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 111507523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).