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

C33H43N3O4S2 — CID 72549190

IUPAC4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C33H43N3O4S2/c1-33(2)22-40-17-16-36(33)21-24-12-13-28(27-11-7-6-10-26(24)27)30-29(20-23-8-4-3-5-9-23)35-32(41-30)31(37)34-25-14-18-42(38,39)19-15-25/h6-7,10-13,23,25H,3-5,8-9,14-22H2,1-2H3,(H,34,37)
InChIKeyJGANKYZLDWKLMS-UHFFFAOYSA-N
MW609.86 g/mol
LogP6.00
Rot. Bonds7

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

4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 72549190) has the molecular formula C33H43N3O4S2 and a molecular weight of 609.86 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID72549190
Molecular FormulaC33H43N3O4S2
Molecular Weight609.86 g/mol
Exact Mass609.27
IUPAC Name4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C33H43N3O4S2/c1-33(2)22-40-17-16-36(33)21-24-12-13-28(27-11-7-6-10-26(24)27)30-29(20-23-8-4-3-5-9-23)35-32(41-30)31(37)34-25-14-18-42(38,39)19-15-25/h6-7,10-13,23,25H,3-5,8-9,14-22H2,1-2H3,(H,34,37)
InChIKeyJGANKYZLDWKLMS-UHFFFAOYSA-N
XLogP6.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (CID 72549190) is 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is CC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12.
What is the InChIKey of 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is JGANKYZLDWKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S2/c1-33(2)22-40-17-16-36(33)21-24-12-13-28(27-11-7-6-10-26(24)27)30-29(20-23-8-4-3-5-9-23)35-32(41-30)31(37)34-25-14-18-42(38,39)19-15-25/h6-7,10-13,23,25H,3-5,8-9,14-22H2,1-2H3,(H,34,37).
What are the key properties of 4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 609.86 g/mol, XLogP of 6.00, 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-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 72549190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).