N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide

C23H23FN4O2S — CID 3222171

IUPACN-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1
InChIInChI=1S/C23H23FN4O2S/c24-18-12-10-17(11-13-18)21(22(29)25-19-8-4-5-9-19)28(14-16-6-2-1-3-7-16)23(30)20-15-31-27-26-20/h1-3,6-7,10-13,15,19,21H,4-5,8-9,14H2,(H,25,29)
InChIKeyFAEUSWIRQGDEQW-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.12
Rot. Bonds7

About N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide

N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 3222171) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID3222171
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1
InChIInChI=1S/C23H23FN4O2S/c24-18-12-10-17(11-13-18)21(22(29)25-19-8-4-5-9-19)28(14-16-6-2-1-3-7-16)23(30)20-15-31-27-26-20/h1-3,6-7,10-13,15,19,21H,4-5,8-9,14H2,(H,25,29)
InChIKeyFAEUSWIRQGDEQW-UHFFFAOYSA-N
XLogP4.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide (CID 3222171) is N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide is O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1.
What is the InChIKey of N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is FAEUSWIRQGDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-18-12-10-17(11-13-18)21(22(29)25-19-8-4-5-9-19)28(14-16-6-2-1-3-7-16)23(30)20-15-31-27-26-20/h1-3,6-7,10-13,15,19,21H,4-5,8-9,14H2,(H,25,29).
What are the key properties of N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).