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

C29H29ClN4OS — CID 4309589

IUPAC1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C29H29ClN4OS/c30-25-13-11-22(12-14-25)20-27-32-29(36-33-27)34-17-15-24(16-18-34)28(35)31-26(23-9-5-2-6-10-23)19-21-7-3-1-4-8-21/h1-14,24,26H,15-20H2,(H,31,35)
InChIKeyIAPNQBLXDPYQMM-UHFFFAOYSA-N
MW517.10 g/mol
LogP6.10
Rot. Bonds8

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

1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide (PubChem CID 4309589) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide
PubChem CID4309589
Molecular FormulaC29H29ClN4OS
Molecular Weight517.10 g/mol
Exact Mass516.18
IUPAC Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C29H29ClN4OS/c30-25-13-11-22(12-14-25)20-27-32-29(36-33-27)34-17-15-24(16-18-34)28(35)31-26(23-9-5-2-6-10-23)19-21-7-3-1-4-8-21/h1-14,24,26H,15-20H2,(H,31,35)
InChIKeyIAPNQBLXDPYQMM-UHFFFAOYSA-N
XLogP6.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 5155000
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 3940527
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 3936545
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4300555
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499569
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 3398418
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide (CID 4309589) is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide is O=C(NC(Cc1ccccc1)c1ccccc1)C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide?
The InChIKey is IAPNQBLXDPYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c30-25-13-11-22(12-14-25)20-27-32-29(36-33-27)34-17-15-24(16-18-34)28(35)31-26(23-9-5-2-6-10-23)19-21-7-3-1-4-8-21/h1-14,24,26H,15-20H2,(H,31,35).
What are the key properties of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide?
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide has a molecular weight of 517.10 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(1,2-diphenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 4309589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).