(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C20H27N3O3S2 — CID 25324921

IUPAC(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O3S2/c1-14(19(24)21-15-11-12-28(25,26)13-15)27-20-22-17-9-5-6-10-18(17)23(20)16-7-3-2-4-8-16/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,21,24)/t14-,15+/m0/s1
InChIKeyYIHYAQTVVZOWFW-LSDHHAIUSA-N
MW421.59 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 25324921) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID25324921
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O3S2/c1-14(19(24)21-15-11-12-28(25,26)13-15)27-20-22-17-9-5-6-10-18(17)23(20)16-7-3-2-4-8-16/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,21,24)/t14-,15+/m0/s1
InChIKeyYIHYAQTVVZOWFW-LSDHHAIUSA-N
XLogP3.33
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide with MolForge

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Related Compounds

2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40972087
2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 42884027
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide
CID 25341824
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41138172
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
CID 38640155
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
N-cyclopentyl-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 42968976
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 25324921) is (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is YIHYAQTVVZOWFW-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14(19(24)21-15-11-12-28(25,26)13-15)27-20-22-17-9-5-6-10-18(17)23(20)16-7-3-2-4-8-16/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,21,24)/t14-,15+/m0/s1.
What are the key properties of (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 421.59 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 25324921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).