N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C28H36N6OS — CID 155541211

IUPACN-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2ccccc2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIInChI=1S/C28H36N6OS/c1-19-11-12-25(29-17-19)30-18-22-8-4-5-9-23(22)27-32-33-28(36-27)34-15-13-21(14-16-34)26(35)31-24-10-6-3-7-20(24)2/h4-5,8-9,11-12,17,20-21,24H,3,6-7,10,13-16,18H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyMTGMYDWJXIQBTM-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.43
Rot. Bonds7

About N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 155541211) has the molecular formula C28H36N6OS and a molecular weight of 504.70 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID155541211
Molecular FormulaC28H36N6OS
Molecular Weight504.70 g/mol
Exact Mass504.27
IUPAC NameN-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2ccccc2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIInChI=1S/C28H36N6OS/c1-19-11-12-25(29-17-19)30-18-22-8-4-5-9-23(22)27-32-33-28(36-27)34-15-13-21(14-16-34)26(35)31-24-10-6-3-7-20(24)2/h4-5,8-9,11-12,17,20-21,24H,3,6-7,10,13-16,18H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyMTGMYDWJXIQBTM-UHFFFAOYSA-N
XLogP5.43
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 155541211) is N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(NCc2ccccc2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1.
What is the InChIKey of N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is MTGMYDWJXIQBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6OS/c1-19-11-12-25(29-17-19)30-18-22-8-4-5-9-23(22)27-32-33-28(36-27)34-15-13-21(14-16-34)26(35)31-24-10-6-3-7-20(24)2/h4-5,8-9,11-12,17,20-21,24H,3,6-7,10,13-16,18H2,1-2H3,(H,29,30)(H,31,35).
What are the key properties of N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 155541211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).