2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide

C22H30N4O5S — CID 93305116

IUPAC2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1csc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C22H30N4O5S/c1-29-13-11-26(10-9-20(27)23-14-18-4-3-12-31-18)21(28)19-15-32-22(25-19)24-16-5-7-17(30-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,23,27)(H,24,25)/t18-/m1/s1
InChIKeyJKJBDSFTEWRHDS-GOSISDBHSA-N
MW462.57 g/mol
LogP2.67
Rot. Bonds12

About 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide

2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 93305116) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID93305116
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1csc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C22H30N4O5S/c1-29-13-11-26(10-9-20(27)23-14-18-4-3-12-31-18)21(28)19-15-32-22(25-19)24-16-5-7-17(30-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,23,27)(H,24,25)/t18-/m1/s1
InChIKeyJKJBDSFTEWRHDS-GOSISDBHSA-N
XLogP2.67
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136295
N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 46141205
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 40981814
2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46136247
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
2-(3-methoxyanilino)-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813675
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93143813
2-(2-methoxyanilino)-N-methyl-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-4-carboxamide
CID 93306448
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
2-[acetyl-[2-(4-methoxyphenoxy)ethyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165954
N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813196

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide (CID 93305116) is 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide is COCCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1csc(Nc2ccc(OC)cc2)n1.
What is the InChIKey of 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JKJBDSFTEWRHDS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-29-13-11-26(10-9-20(27)23-14-18-4-3-12-31-18)21(28)19-15-32-22(25-19)24-16-5-7-17(30-2)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,23,27)(H,24,25)/t18-/m1/s1.
What are the key properties of 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93305116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).