N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C26H36N6O3S — CID 92871614

IUPACN-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCC[C@H]4C)CC3)s2)cc1
InChIInChI=1S/C26H36N6O3S/c1-18-6-8-21(9-7-18)28-23(34)24-29-30-25(36-24)26(35)32-14-10-20(11-15-32)17-22(33)27-12-16-31-13-4-3-5-19(31)2/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1
InChIKeyAEEMAMRYKHTSFI-LJQANCHMSA-N
MW512.68 g/mol
LogP3.33
Rot. Bonds8

About N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871614) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871614
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC NameN-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCC[C@H]4C)CC3)s2)cc1
InChIInChI=1S/C26H36N6O3S/c1-18-6-8-21(9-7-18)28-23(34)24-29-30-25(36-24)26(35)32-14-10-20(11-15-32)17-22(33)27-12-16-31-13-4-3-5-19(31)2/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1
InChIKeyAEEMAMRYKHTSFI-LJQANCHMSA-N
XLogP3.33
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330816
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 92875795
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
2-[1-(4-methylbenzoyl)piperidin-4-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 46295060
2-[1-(4-methylbenzoyl)piperidin-4-yl]-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 92866855
N-(4-chlorophenyl)-5-[4-[2-oxo-2-(propylamino)ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46331033
5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330813
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 93061141
N-(4-methylphenyl)-5-[4-[2-oxo-2-(1-phenylethylamino)ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330820
N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330796
5-[4-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330582
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92888154

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871614) is N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCC[C@H]4C)CC3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AEEMAMRYKHTSFI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-18-6-8-21(9-7-18)28-23(34)24-29-30-25(36-24)26(35)32-14-10-20(11-15-32)17-22(33)27-12-16-31-13-4-3-5-19(31)2/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1.
What are the key properties of N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).