N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide

C18H18ClFN6OS — CID 55967098

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
SMILESO=C(NCC(c1c(F)cccc1Cl)N1CCCC1)c1sccc1-n1cnnn1
InChIInChI=1S/C18H18ClFN6OS/c19-12-4-3-5-13(20)16(12)15(25-7-1-2-8-25)10-21-18(27)17-14(6-9-28-17)26-11-22-23-24-26/h3-6,9,11,15H,1-2,7-8,10H2,(H,21,27)
InChIKeyBSKQNIBODGEJNN-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.08
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide (PubChem CID 55967098) has the molecular formula C18H18ClFN6OS and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
PubChem CID55967098
Molecular FormulaC18H18ClFN6OS
Molecular Weight420.90 g/mol
Exact Mass420.09
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
SMILESO=C(NCC(c1c(F)cccc1Cl)N1CCCC1)c1sccc1-n1cnnn1
InChIInChI=1S/C18H18ClFN6OS/c19-12-4-3-5-13(20)16(12)15(25-7-1-2-8-25)10-21-18(27)17-14(6-9-28-17)26-11-22-23-24-26/h3-6,9,11,15H,1-2,7-8,10H2,(H,21,27)
InChIKeyBSKQNIBODGEJNN-UHFFFAOYSA-N
XLogP3.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
3-(tetrazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)thiophene-2-carboxamide
CID 103730655
N-(2,3-dihydroxypropyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 66177071
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
CID 154801386
3-(tetrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813693
N-(4-hydroxy-2-methylbutyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 66108564
N-(3-amino-2-methylpropyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide;hydrochloride
CID 119995821
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39103122
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 55674795
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 86944950
N-(5-hydroxy-4-methylpentyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 103862134
pyrrolidin-1-yl-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 47187933

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide (CID 55967098) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide is O=C(NCC(c1c(F)cccc1Cl)N1CCCC1)c1sccc1-n1cnnn1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The InChIKey is BSKQNIBODGEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6OS/c19-12-4-3-5-13(20)16(12)15(25-7-1-2-8-25)10-21-18(27)17-14(6-9-28-17)26-11-22-23-24-26/h3-6,9,11,15H,1-2,7-8,10H2,(H,21,27).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).