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

C23H25ClN4O3S2 — CID 100753567

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H25ClN4O3S2/c24-20-10-8-19(9-11-20)22-26-27-23(32-22)25-21(29)18-12-14-28(15-13-18)33(30,31)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,25,27,29)
InChIKeyDVKQGYLOVOCMFI-UHFFFAOYSA-N
MW505.07 g/mol
LogP4.47
Rot. Bonds8

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

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide (PubChem CID 100753567) has the molecular formula C23H25ClN4O3S2 and a molecular weight of 505.07 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
PubChem CID100753567
Molecular FormulaC23H25ClN4O3S2
Molecular Weight505.07 g/mol
Exact Mass504.11
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H25ClN4O3S2/c24-20-10-8-19(9-11-20)22-26-27-23(32-22)25-21(29)18-12-14-28(15-13-18)33(30,31)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,25,27,29)
InChIKeyDVKQGYLOVOCMFI-UHFFFAOYSA-N
XLogP4.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.07
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100506796
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133187702
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27991642
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133210869
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
N-(2-ethylsulfanylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 28570527
(4-chlorophenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
CID 110394334
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
1-(4-chlorophenyl)sulfonyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55807336
(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100658756
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133261979
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide (CID 100753567) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide is O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The InChIKey is DVKQGYLOVOCMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S2/c24-20-10-8-19(9-11-20)22-26-27-23(32-22)25-21(29)18-12-14-28(15-13-18)33(30,31)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,25,27,29).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide has a molecular weight of 505.07 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 100753567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).