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

C25H34N8OS — CID 155515209

IUPACN-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1
InChIInChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1
InChIKeyFUGSGMMXUVQDOY-NQIIRXRSSA-N
MW494.67 g/mol
LogP3.95
Rot. Bonds7

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

N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 155515209) has the molecular formula C25H34N8OS and a molecular weight of 494.67 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID155515209
Molecular FormulaC25H34N8OS
Molecular Weight494.67 g/mol
Exact Mass494.26
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1
InChIInChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1
InChIKeyFUGSGMMXUVQDOY-NQIIRXRSSA-N
XLogP3.95
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 155515209) is N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is FUGSGMMXUVQDOY-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 494.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 155515209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).