N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

C20H21FN4OS — CID 45240027

IUPACN-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1ccc(C2CCCN2Cc2cnc[nH]2)s1
InChIInChI=1S/C20H21FN4OS/c1-13-4-5-14(21)9-16(13)24-20(26)19-7-6-18(27-19)17-3-2-8-25(17)11-15-10-22-12-23-15/h4-7,9-10,12,17H,2-3,8,11H2,1H3,(H,22,23)(H,24,26)
InChIKeyAXKCEQDECMYKTQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.51
Rot. Bonds5

About N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 45240027) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID45240027
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1ccc(C2CCCN2Cc2cnc[nH]2)s1
InChIInChI=1S/C20H21FN4OS/c1-13-4-5-14(21)9-16(13)24-20(26)19-7-6-18(27-19)17-3-2-8-25(17)11-15-10-22-12-23-15/h4-7,9-10,12,17H,2-3,8,11H2,1H3,(H,22,23)(H,24,26)
InChIKeyAXKCEQDECMYKTQ-UHFFFAOYSA-N
XLogP4.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide (CID 45240027) is N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide is Cc1ccc(F)cc1NC(=O)c1ccc(C2CCCN2Cc2cnc[nH]2)s1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is AXKCEQDECMYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-13-4-5-14(21)9-16(13)24-20(26)19-7-6-18(27-19)17-3-2-8-25(17)11-15-10-22-12-23-15/h4-7,9-10,12,17H,2-3,8,11H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide?
N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-5-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 45240027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).