2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide

C16H17N3O2S — CID 134038367

IUPAC2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1
InChIInChI=1S/C16H17N3O2S/c1-4-9-17-15(20)12(2)22-16-18-10-11-19(16)13-5-7-14(21-3)8-6-13/h1,5-8,10-12H,9H2,2-3H3,(H,17,20)
InChIKeyINLHZIFCIKUMSM-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.11
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide (PubChem CID 134038367) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide
PubChem CID134038367
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1
InChIInChI=1S/C16H17N3O2S/c1-4-9-17-15(20)12(2)22-16-18-10-11-19(16)13-5-7-14(21-3)8-6-13/h1,5-8,10-12H,9H2,2-3H3,(H,17,20)
InChIKeyINLHZIFCIKUMSM-UHFFFAOYSA-N
XLogP2.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-methylpropanamide
CID 37286849
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 40675400
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 46812280
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 27959873
ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate
CID 60600653
(2R)-N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40506992
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 41082545
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40518471
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687931
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40730777
(2R)-N-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675396
N-(2,4-difluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46625433

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide (CID 134038367) is 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is INLHZIFCIKUMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-9-17-15(20)12(2)22-16-18-10-11-19(16)13-5-7-14(21-3)8-6-13/h1,5-8,10-12H,9H2,2-3H3,(H,17,20).
What are the key properties of 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide?
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide has a molecular weight of 315.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 134038367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).