N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide

C17H17ClFN5O2S — CID 138608782

IUPACN-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
SMILESNC(=O)Cc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C17H17ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)22-16-21-15(23-27-16)9-14(20)25/h1-2,7-8H,3-6,9H2,(H2,20,25)(H,21,22,23,26)
InChIKeyKCVZZLMHSDLUTD-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.07
Rot. Bonds4

About N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide

N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide (PubChem CID 138608782) has the molecular formula C17H17ClFN5O2S and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
PubChem CID138608782
Molecular FormulaC17H17ClFN5O2S
Molecular Weight409.87 g/mol
Exact Mass409.08
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
SMILESNC(=O)Cc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C17H17ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)22-16-21-15(23-27-16)9-14(20)25/h1-2,7-8H,3-6,9H2,(H2,20,25)(H,21,22,23,26)
InChIKeyKCVZZLMHSDLUTD-UHFFFAOYSA-N
XLogP3.07
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide (CID 138608782) is N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide is NC(=O)Cc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The InChIKey is KCVZZLMHSDLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)22-16-21-15(23-27-16)9-14(20)25/h1-2,7-8H,3-6,9H2,(H2,20,25)(H,21,22,23,26).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 138608782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).