(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

C15H17BrN4O2S — CID 40656888

IUPAC(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C15H17BrN4O2S/c1-9(13(21)19-14(22)17-2)23-15-18-8-12(20(15)3)10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H2,17,19,21,22)/t9-/m0/s1
InChIKeyGZRFOKYAEYGOOY-VIFPVBQESA-N
MW397.30 g/mol
LogP2.79
Rot. Bonds4

About (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 40656888) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID40656888
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C15H17BrN4O2S/c1-9(13(21)19-14(22)17-2)23-15-18-8-12(20(15)3)10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H2,17,19,21,22)/t9-/m0/s1
InChIKeyGZRFOKYAEYGOOY-VIFPVBQESA-N
XLogP2.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 17493031
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24651805
(2S)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-phenylphenyl)propanamide
CID 40510794
(2R)-N,N-dimethyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 40670366
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79533451
N-[(2-methoxyphenyl)methyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 51236617
(2S)-N-(methylcarbamoyl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
CID 9464638
(2S)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-phenylpropanamide
CID 40518760
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2R)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 27429580
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 51236618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 40656888) is (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)n1C.
What is the InChIKey of (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is GZRFOKYAEYGOOY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-9(13(21)19-14(22)17-2)23-15-18-8-12(20(15)3)10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H2,17,19,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 397.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-bromophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 40656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).