N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

C21H27FN4O2S — CID 3219341

IUPACN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)11-12-26(21(28)18-13-29-25-24-18)19(15-7-9-16(22)10-8-15)20(27)23-17-5-3-4-6-17/h7-10,13-14,17,19H,3-6,11-12H2,1-2H3,(H,23,27)
InChIKeyAHUHIPAOEJGUBL-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.97
Rot. Bonds8

About N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (PubChem CID 3219341) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
PubChem CID3219341
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)11-12-26(21(28)18-13-29-25-24-18)19(15-7-9-16(22)10-8-15)20(27)23-17-5-3-4-6-17/h7-10,13-14,17,19H,3-6,11-12H2,1-2H3,(H,23,27)
InChIKeyAHUHIPAOEJGUBL-UHFFFAOYSA-N
XLogP3.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (CID 3219341) is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide is CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The InChIKey is AHUHIPAOEJGUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14(2)11-12-26(21(28)18-13-29-25-24-18)19(15-7-9-16(22)10-8-15)20(27)23-17-5-3-4-6-17/h7-10,13-14,17,19H,3-6,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).