(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

C25H29N3O4S2 — CID 41358193

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H29N3O4S2/c1-4-27(20-14-15-34(30,31)17-20)24(29)18(2)33-25-26-16-22(19-10-6-5-7-11-19)28(25)21-12-8-9-13-23(21)32-3/h5-13,16,18,20H,4,14-15,17H2,1-3H3/t18-,20+/m0/s1
InChIKeyPNRPWTGOEIIQTA-AZUAARDMSA-N
MW499.66 g/mol
LogP4.06
Rot. Bonds8

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 41358193) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID41358193
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H29N3O4S2/c1-4-27(20-14-15-34(30,31)17-20)24(29)18(2)33-25-26-16-22(19-10-6-5-7-11-19)28(25)21-12-8-9-13-23(21)32-3/h5-13,16,18,20H,4,14-15,17H2,1-3H3/t18-,20+/m0/s1
InChIKeyPNRPWTGOEIIQTA-AZUAARDMSA-N
XLogP4.06
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46678003
(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27961435
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41359015
(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41357183
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (CID 41358193) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is CCN(C(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is PNRPWTGOEIIQTA-AZUAARDMSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-4-27(20-14-15-34(30,31)17-20)24(29)18(2)33-25-26-16-22(19-10-6-5-7-11-19)28(25)21-12-8-9-13-23(21)32-3/h5-13,16,18,20H,4,14-15,17H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 499.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 41358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).