(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide

C18H18N4O2S3 — CID 25311321

IUPAC(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C18H18N4O2S3/c1-10(16(23)22-17(24)19-11-6-7-11)27-18-20-14(12-4-2-8-25-12)15(21-18)13-5-3-9-26-13/h2-5,8-11H,6-7H2,1H3,(H,20,21)(H2,19,22,23,24)/t10-/m0/s1
InChIKeyYLOTWHKBTJVQOW-JTQLQIEISA-N
MW418.57 g/mol
LogP4.34
Rot. Bonds6

About (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide

(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide (PubChem CID 25311321) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
PubChem CID25311321
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC Name(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C18H18N4O2S3/c1-10(16(23)22-17(24)19-11-6-7-11)27-18-20-14(12-4-2-8-25-12)15(21-18)13-5-3-9-26-13/h2-5,8-11H,6-7H2,1H3,(H,20,21)(H2,19,22,23,24)/t10-/m0/s1
InChIKeyYLOTWHKBTJVQOW-JTQLQIEISA-N
XLogP4.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4825068
(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 40933652
(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132
(2R)-N-(cyclopropylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214646
(2R)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 25356354
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide
CID 99786597
2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 4823359
N-(cyclopentylcarbamoyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 17449953
N-(cyclopropylcarbamoyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46664671
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 40517805
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 40933678

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide (CID 25311321) is (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The InChIKey is YLOTWHKBTJVQOW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-10(16(23)22-17(24)19-11-6-7-11)27-18-20-14(12-4-2-8-25-12)15(21-18)13-5-3-9-26-13/h2-5,8-11H,6-7H2,1H3,(H,20,21)(H2,19,22,23,24)/t10-/m0/s1.
What are the key properties of (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide has a molecular weight of 418.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 25311321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).