N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

C27H39N5O5S — CID 70955424

IUPACN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CN2CCOCC2(C)C)ccc1NC(=O)c1csc(N2CCOC[C@@H]2COC)n1
InChIInChI=1S/C27H39N5O5S/c1-5-8-28-24(33)21-13-19(14-31-9-11-37-18-27(31,2)3)6-7-22(21)29-25(34)23-17-38-26(30-23)32-10-12-36-16-20(32)15-35-4/h6-7,13,17,20H,5,8-12,14-16,18H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyGXJBTOLHUYTMJK-FQEVSTJZSA-N
MW545.71 g/mol
LogP3.00
Rot. Bonds10

About N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70955424) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID70955424
Molecular FormulaC27H39N5O5S
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC NameN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(CN2CCOCC2(C)C)ccc1NC(=O)c1csc(N2CCOC[C@@H]2COC)n1
InChIInChI=1S/C27H39N5O5S/c1-5-8-28-24(33)21-13-19(14-31-9-11-37-18-27(31,2)3)6-7-22(21)29-25(34)23-17-38-26(30-23)32-10-12-36-16-20(32)15-35-4/h6-7,13,17,20H,5,8-12,14-16,18H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyGXJBTOLHUYTMJK-FQEVSTJZSA-N
XLogP3.00
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide (CID 70955424) is N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(CN2CCOCC2(C)C)ccc1NC(=O)c1csc(N2CCOC[C@@H]2COC)n1.
What is the InChIKey of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GXJBTOLHUYTMJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-5-8-28-24(33)21-13-19(14-31-9-11-37-18-27(31,2)3)6-7-22(21)29-25(34)23-17-38-26(30-23)32-10-12-36-16-20(32)15-35-4/h6-7,13,17,20H,5,8-12,14-16,18H2,1-4H3,(H,28,33)(H,29,34)/t20-/m0/s1.
What are the key properties of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide?
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).