N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C21H24N4O3S2 — CID 92509475

IUPACN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-16(17-4-6-19(7-5-17)24-13-10-22-15-24)23-21(26)18-8-11-25(12-9-18)30(27,28)20-3-2-14-29-20/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyKVEWUOFMPSNFMR-INIZCTEOSA-N
MW444.58 g/mol
LogP3.21
Rot. Bonds6

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 92509475) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID92509475
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-16(17-4-6-19(7-5-17)24-13-10-22-15-24)23-21(26)18-8-11-25(12-9-18)30(27,28)20-3-2-14-29-20/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyKVEWUOFMPSNFMR-INIZCTEOSA-N
XLogP3.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26468180
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 41139085
1-(3-acetylphenyl)sulfonyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41041561
N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
N-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17462186
N-[(2S)-3-methylbutan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27511485
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048
N-[(2-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92672066
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46460923
(3R)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51684056
(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 30392383
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 92509475) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is KVEWUOFMPSNFMR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-16(17-4-6-19(7-5-17)24-13-10-22-15-24)23-21(26)18-8-11-25(12-9-18)30(27,28)20-3-2-14-29-20/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 92509475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).