N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide

C27H32N6O3S — CID 17037023

IUPACN-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-36-23-9-7-22(8-10-23)31-15-17-33(18-16-31)27(35)28-25-24(29-30-37-25)26(34)32-13-11-21(12-14-32)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3,(H,28,35)
InChIKeyPBRFLWZKKOTEEV-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.00
Rot. Bonds6

About N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide

N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 17037023) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID17037023
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-36-23-9-7-22(8-10-23)31-15-17-33(18-16-31)27(35)28-25-24(29-30-37-25)26(34)32-13-11-21(12-14-32)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3,(H,28,35)
InChIKeyPBRFLWZKKOTEEV-UHFFFAOYSA-N
XLogP4.00
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)thiadiazol-5-yl]piperazine-1-carboxamide
CID 17037024
N-[(4-methoxyphenyl)methyl]-5-[(4-phenylpiperazine-1-carbonyl)amino]thiadiazole-4-carboxamide
CID 17037039
N-[3-(4-benzylpiperidine-1-carbonyl)pyrazin-2-yl]-4-methoxybenzamide
CID 53166526
4-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 42693679
4-benzyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46992089
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
4-benzyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 86986848
(4-benzylpiperidin-1-yl)-[4-(4-methylphenyl)thiadiazol-5-yl]methanone
CID 100748960
4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
CID 3270418

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide (CID 17037023) is N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is PBRFLWZKKOTEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-36-23-9-7-22(8-10-23)31-15-17-33(18-16-31)27(35)28-25-24(29-30-37-25)26(34)32-13-11-21(12-14-32)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3,(H,28,35).
What are the key properties of N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidine-1-carbonyl)thiadiazol-5-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 17037023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).