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

C35H46N4O4S — CID 118186062

IUPACN-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NCC3(C(N)=O)CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C35H46N4O4S/c1-34(2)23-43-19-16-39(34)21-25-12-13-28(27-11-7-6-10-26(25)27)30-29(20-24-8-4-3-5-9-24)38-32(44-30)31(40)37-22-35(33(36)41)14-17-42-18-15-35/h6-7,10-13,24H,3-5,8-9,14-23H2,1-2H3,(H2,36,41)(H,37,40)
InChIKeyHCFSQEQVWHHAQL-UHFFFAOYSA-N
MW618.84 g/mol
LogP5.71
Rot. Bonds9

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

N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118186062) has the molecular formula C35H46N4O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
PubChem CID118186062
Molecular FormulaC35H46N4O4S
Molecular Weight618.84 g/mol
Exact Mass618.32
IUPAC NameN-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NCC3(C(N)=O)CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C35H46N4O4S/c1-34(2)23-43-19-16-39(34)21-25-12-13-28(27-11-7-6-10-26(25)27)30-29(20-24-8-4-3-5-9-24)38-32(44-30)31(40)37-22-35(33(36)41)14-17-42-18-15-35/h6-7,10-13,24H,3-5,8-9,14-23H2,1-2H3,(H2,36,41)(H,37,40)
InChIKeyHCFSQEQVWHHAQL-UHFFFAOYSA-N
XLogP5.71
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (CID 118186062) is N-[(4-carbamoyloxan-4-yl)methyl]-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-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is CC1(C)COCCN1Cc1ccc(-c2sc(C(=O)NCC3(C(N)=O)CCOCC3)nc2CC2CCCCC2)c2ccccc12.
What is the InChIKey of N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is HCFSQEQVWHHAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4S/c1-34(2)23-43-19-16-39(34)21-25-12-13-28(27-11-7-6-10-26(25)27)30-29(20-24-8-4-3-5-9-24)38-32(44-30)31(40)37-22-35(33(36)41)14-17-42-18-15-35/h6-7,10-13,24H,3-5,8-9,14-23H2,1-2H3,(H2,36,41)(H,37,40).
What are the key properties of N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 618.84 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).