N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide

C17H18ClFN4O2S — CID 24793497

IUPACN-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C17H18ClFN4O2S/c18-13-8-12(6-7-14(13)19)23(17(25)15-10-26-22-21-15)9-16(24)20-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,20,24)
InChIKeyAIUHPDHBUGQMJB-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.43
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 24793497) has the molecular formula C17H18ClFN4O2S and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID24793497
Molecular FormulaC17H18ClFN4O2S
Molecular Weight396.88 g/mol
Exact Mass396.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C17H18ClFN4O2S/c18-13-8-12(6-7-14(13)19)23(17(25)15-10-26-22-21-15)9-16(24)20-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,20,24)
InChIKeyAIUHPDHBUGQMJB-UHFFFAOYSA-N
XLogP3.43
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide (CID 24793497) is N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide is O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is AIUHPDHBUGQMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2S/c18-13-8-12(6-7-14(13)19)23(17(25)15-10-26-22-21-15)9-16(24)20-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,20,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 24793497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).