N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

C22H28N4O2S — CID 86903163

IUPACN-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(C(=O)N3CCCC(c4nccs4)C3)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-16-4-2-6-19(14-16)24-22(28)25-11-7-17(8-12-25)21(27)26-10-3-5-18(15-26)20-23-9-13-29-20/h2,4,6,9,13-14,17-18H,3,5,7-8,10-12,15H2,1H3,(H,24,28)
InChIKeyJFKFVJURFGWMAQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.10
Rot. Bonds3

About N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide (PubChem CID 86903163) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
PubChem CID86903163
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(C(=O)N3CCCC(c4nccs4)C3)CC2)c1
InChIInChI=1S/C22H28N4O2S/c1-16-4-2-6-19(14-16)24-22(28)25-11-7-17(8-12-25)21(27)26-10-3-5-18(15-26)20-23-9-13-29-20/h2,4,6,9,13-14,17-18H,3,5,7-8,10-12,15H2,1H3,(H,24,28)
InChIKeyJFKFVJURFGWMAQ-UHFFFAOYSA-N
XLogP4.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide (CID 86903163) is N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC(C(=O)N3CCCC(c4nccs4)C3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is JFKFVJURFGWMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-4-2-6-19(14-16)24-22(28)25-11-7-17(8-12-25)21(27)26-10-3-5-18(15-26)20-23-9-13-29-20/h2,4,6,9,13-14,17-18H,3,5,7-8,10-12,15H2,1H3,(H,24,28).
What are the key properties of N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide?
N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 86903163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).