1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C21H28ClN5O3S2 — CID 1083888

IUPAC1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CCN2CCCCC2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN5O3S2/c22-17-4-6-18(7-5-17)32(29,30)27-14-8-16(9-15-27)20(28)23-21-25-24-19(31-21)10-13-26-11-2-1-3-12-26/h4-7,16H,1-3,8-15H2,(H,23,25,28)
InChIKeyNTBFAVCTMAHMEA-UHFFFAOYSA-N
MW498.07 g/mol
LogP3.26
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 1083888) has the molecular formula C21H28ClN5O3S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID1083888
Molecular FormulaC21H28ClN5O3S2
Molecular Weight498.07 g/mol
Exact Mass497.13
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CCN2CCCCC2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN5O3S2/c22-17-4-6-18(7-5-17)32(29,30)27-14-8-16(9-15-27)20(28)23-21-25-24-19(31-21)10-13-26-11-2-1-3-12-26/h4-7,16H,1-3,8-15H2,(H,23,25,28)
InChIKeyNTBFAVCTMAHMEA-UHFFFAOYSA-N
XLogP3.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55807336
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
1-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068233
1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3718398
1-(4-acetylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 16548044
1-(4-tert-butylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068390
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27297656
1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 55977883
4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109823
1-(2,5-difluorophenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27676149
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27991642

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 1083888) is 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nnc(CCN2CCCCC2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is NTBFAVCTMAHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S2/c22-17-4-6-18(7-5-17)32(29,30)27-14-8-16(9-15-27)20(28)23-21-25-24-19(31-21)10-13-26-11-2-1-3-12-26/h4-7,16H,1-3,8-15H2,(H,23,25,28).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 1083888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).