N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide

C25H36N4OS — CID 11166582

IUPACN-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCN(c1ccccc1)c1nc(C(=O)NC[C@@H]2CCCN(CCC3CCCCC3)C2)cs1
InChIInChI=1S/C25H36N4OS/c1-28(22-12-6-3-7-13-22)25-27-23(19-31-25)24(30)26-17-21-11-8-15-29(18-21)16-14-20-9-4-2-5-10-20/h3,6-7,12-13,19-21H,2,4-5,8-11,14-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyDFIRVHIBSQAKNO-NRFANRHFSA-N
MW440.66 g/mol
LogP5.32
Rot. Bonds8

About N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide

N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 11166582) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide
PubChem CID11166582
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC NameN-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCN(c1ccccc1)c1nc(C(=O)NC[C@@H]2CCCN(CCC3CCCCC3)C2)cs1
InChIInChI=1S/C25H36N4OS/c1-28(22-12-6-3-7-13-22)25-27-23(19-31-25)24(30)26-17-21-11-8-15-29(18-21)16-14-20-9-4-2-5-10-20/h3,6-7,12-13,19-21H,2,4-5,8-11,14-18H2,1H3,(H,26,30)/t21-/m0/s1
InChIKeyDFIRVHIBSQAKNO-NRFANRHFSA-N
XLogP5.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide (CID 11166582) is N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide is CN(c1ccccc1)c1nc(C(=O)NC[C@@H]2CCCN(CCC3CCCCC3)C2)cs1.
What is the InChIKey of N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is DFIRVHIBSQAKNO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4OS/c1-28(22-12-6-3-7-13-22)25-27-23(19-31-25)24(30)26-17-21-11-8-15-29(18-21)16-14-20-9-4-2-5-10-20/h3,6-7,12-13,19-21H,2,4-5,8-11,14-18H2,1H3,(H,26,30)/t21-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide?
N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 440.66 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11166582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).