N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C19H20N4OS — CID 31744287

IUPACN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C19H20N4OS/c1-13(14-6-8-16(9-7-14)23-12-20-11-21-23)22(2)19(24)18-10-15-4-3-5-17(15)25-18/h6-13H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyBUEZVQGZWYFODA-ZDUSSCGKSA-N
MW352.46 g/mol
LogP3.65
Rot. Bonds4

About N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 31744287) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID31744287
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C19H20N4OS/c1-13(14-6-8-16(9-7-14)23-12-20-11-21-23)22(2)19(24)18-10-15-4-3-5-17(15)25-18/h6-13H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyBUEZVQGZWYFODA-ZDUSSCGKSA-N
XLogP3.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78888744
2-(2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 71902108
2-(2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471276
5-acetamido-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 24610948
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 55383750
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 31744287) is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2c(s1)CCC2.
What is the InChIKey of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is BUEZVQGZWYFODA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(14-6-8-16(9-7-14)23-12-20-11-21-23)22(2)19(24)18-10-15-4-3-5-17(15)25-18/h6-13H,3-5H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 31744287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).