N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide

C33H42N4O2S — CID 118185973

IUPACN-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(CN3CCOCC3(C)C)c3ccccc23)s1
InChIInChI=1S/C33H42N4O2S/c1-32(2,20-34)21-35-30(38)31-36-28(18-23-10-6-5-7-11-23)29(40-31)27-15-14-24(25-12-8-9-13-26(25)27)19-37-16-17-39-22-33(37,3)4/h8-9,12-15,23H,5-7,10-11,16-19,21-22H2,1-4H3,(H,35,38)
InChIKeyCMQVYVZQTAIBSD-UHFFFAOYSA-N
MW558.79 g/mol
LogP6.98
Rot. Bonds8

About N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide

N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118185973) has the molecular formula C33H42N4O2S and a molecular weight of 558.79 g/mol. Its IUPAC name is N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
PubChem CID118185973
Molecular FormulaC33H42N4O2S
Molecular Weight558.79 g/mol
Exact Mass558.30
IUPAC NameN-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(CN3CCOCC3(C)C)c3ccccc23)s1
InChIInChI=1S/C33H42N4O2S/c1-32(2,20-34)21-35-30(38)31-36-28(18-23-10-6-5-7-11-23)29(40-31)27-15-14-24(25-12-8-9-13-26(25)27)19-37-16-17-39-22-33(37,3)4/h8-9,12-15,23H,5-7,10-11,16-19,21-22H2,1-4H3,(H,35,38)
InChIKeyCMQVYVZQTAIBSD-UHFFFAOYSA-N
XLogP6.98
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (CID 118185973) is N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is CC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(CN3CCOCC3(C)C)c3ccccc23)s1.
What is the InChIKey of N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is CMQVYVZQTAIBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2S/c1-32(2,20-34)21-35-30(38)31-36-28(18-23-10-6-5-7-11-23)29(40-31)27-15-14-24(25-12-8-9-13-26(25)27)19-37-16-17-39-22-33(37,3)4/h8-9,12-15,23H,5-7,10-11,16-19,21-22H2,1-4H3,(H,35,38).
What are the key properties of N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 558.79 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).