N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

C22H27FN4O2S — CID 3222432

IUPACN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28)
InChIKeyNXUXXKVJWQCUAV-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (PubChem CID 3222432) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
PubChem CID3222432
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28)
InChIKeyNXUXXKVJWQCUAV-UHFFFAOYSA-N
XLogP4.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (CID 3222432) is N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The InChIKey is NXUXXKVJWQCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28).
What are the key properties of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is sourced from PubChem (CID 3222432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).