4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide

C34H45N3O4S2 — CID 118186061

IUPAC4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12)N1CCOCC1(C)C
InChIInChI=1S/C34H45N3O4S2/c1-23(37-17-18-41-22-34(37,2)3)26-13-14-29(28-12-8-7-11-27(26)28)31-30(21-24-9-5-4-6-10-24)36-33(42-31)32(38)35-25-15-19-43(39,40)20-16-25/h7-8,11-14,23-25H,4-6,9-10,15-22H2,1-3H3,(H,35,38)
InChIKeyYPKRWUKTHIIKIZ-UHFFFAOYSA-N
MW623.89 g/mol
LogP6.56
Rot. Bonds7

About 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide

4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118186061) has the molecular formula C34H45N3O4S2 and a molecular weight of 623.89 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118186061
Molecular FormulaC34H45N3O4S2
Molecular Weight623.89 g/mol
Exact Mass623.29
IUPAC Name4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12)N1CCOCC1(C)C
InChIInChI=1S/C34H45N3O4S2/c1-23(37-17-18-41-22-34(37,2)3)26-13-14-29(28-12-8-7-11-27(26)28)31-30(21-24-9-5-4-6-10-24)36-33(42-31)32(38)35-25-15-19-43(39,40)20-16-25/h7-8,11-14,23-25H,4-6,9-10,15-22H2,1-3H3,(H,35,38)
InChIKeyYPKRWUKTHIIKIZ-UHFFFAOYSA-N
XLogP6.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (CID 118186061) is 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is CC(c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12)N1CCOCC1(C)C.
What is the InChIKey of 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is YPKRWUKTHIIKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4S2/c1-23(37-17-18-41-22-34(37,2)3)26-13-14-29(28-12-8-7-11-27(26)28)31-30(21-24-9-5-4-6-10-24)36-33(42-31)32(38)35-25-15-19-43(39,40)20-16-25/h7-8,11-14,23-25H,4-6,9-10,15-22H2,1-3H3,(H,35,38).
What are the key properties of 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 623.89 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-[4-[1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).