(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide

C18H22FN3OS — CID 97146952

IUPAC(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCSc1ncc(CNC(=O)[C@@]2(c3ccc(F)cc3)CC2(C)C)n1C
InChIInChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)20-9-14-10-21-16(24-4)22(14)3/h5-8,10H,9,11H2,1-4H3,(H,20,23)/t18-/m0/s1
InChIKeyOCXMTOCBRHHFIX-SFHVURJKSA-N
MW347.46 g/mol
LogP3.27
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide

(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 97146952) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide
PubChem CID97146952
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCSc1ncc(CNC(=O)[C@@]2(c3ccc(F)cc3)CC2(C)C)n1C
InChIInChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)20-9-14-10-21-16(24-4)22(14)3/h5-8,10H,9,11H2,1-4H3,(H,20,23)/t18-/m0/s1
InChIKeyOCXMTOCBRHHFIX-SFHVURJKSA-N
XLogP3.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide
CID 77089502
1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 77087139
(1R)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 99933943
(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 97131114
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
CID 154910390
(1S)-1-(4-fluorophenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 97156209
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
CID 91794562
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 72845833
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 97198797
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 131942207
3-(1H-indol-3-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]propanamide
CID 91765313
2,3-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]quinoxaline-6-carboxamide
CID 72936192

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide (CID 97146952) is (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide is CSc1ncc(CNC(=O)[C@@]2(c3ccc(F)cc3)CC2(C)C)n1C.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is OCXMTOCBRHHFIX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)20-9-14-10-21-16(24-4)22(14)3/h5-8,10H,9,11H2,1-4H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide?
(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).