1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C22H21ClN4O2S2 — CID 17119367

IUPAC1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)s1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O2S2/c23-17-8-6-16(7-9-17)21(29)27-12-10-15(11-13-27)20(28)24-22-26-25-19(31-22)14-30-18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,26,28)
InChIKeyFTRXKPGPAQMHCQ-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17119367) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID17119367
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC Name1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)s1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O2S2/c23-17-8-6-16(7-9-17)21(29)27-12-10-15(11-13-27)20(28)24-22-26-25-19(31-22)14-30-18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,26,28)
InChIKeyFTRXKPGPAQMHCQ-UHFFFAOYSA-N
XLogP4.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-carbonyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 6463563
1-(4-chlorobenzoyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17119295
1-(4-chlorobenzoyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 17119299
1-(4-fluorobenzoyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224045
1-benzoyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018978
4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 4882531
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225564
N-(4-chlorophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 126071800
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 6497508
1-(4-chlorobenzoyl)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26291713
1-(4-chlorobenzoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 3472038
1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018993

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17119367) is 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nnc(CSc2ccccc2)s1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is FTRXKPGPAQMHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c23-17-8-6-16(7-9-17)21(29)27-12-10-15(11-13-27)20(28)24-22-26-25-19(31-22)14-30-18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,24,26,28).
What are the key properties of 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 473.02 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17119367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).