methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate

C23H32N4O5S — CID 70955367

IUPACmethyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C(=O)OC)cs1
InChIInChI=1S/C23H32N4O5S/c1-26(10-11-30-2)23-25-20(15-33-23)21(28)24-19-8-7-16(12-18(19)22(29)32-4)13-27-9-5-6-17(27)14-31-3/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,24,28)/t17-/m1/s1
InChIKeyZRBUYSJZCMRSQT-QGZVFWFLSA-N
MW476.60 g/mol
LogP2.88
Rot. Bonds11

About methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate

methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 70955367) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID70955367
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Namemethyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C(=O)OC)cs1
InChIInChI=1S/C23H32N4O5S/c1-26(10-11-30-2)23-25-20(15-33-23)21(28)24-19-8-7-16(12-18(19)22(29)32-4)13-27-9-5-6-17(27)14-31-3/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,24,28)/t17-/m1/s1
InChIKeyZRBUYSJZCMRSQT-QGZVFWFLSA-N
XLogP2.88
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate
CID 89135944
N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide
CID 70956699
2-[2-methoxyethyl(methyl)amino]-N-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955193
N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-4-carboxamide
CID 70956702
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 70955482
5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 89049367
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-methylbenzamide
CID 70846094
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 67528539
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
N-(5-cyano-2-pyridinyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 50970346
5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide
CID 70870032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate (CID 70955367) is methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate is COCCN(C)c1nc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C(=O)OC)cs1.
What is the InChIKey of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ZRBUYSJZCMRSQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-26(10-11-30-2)23-25-20(15-33-23)21(28)24-19-8-7-16(12-18(19)22(29)32-4)13-27-9-5-6-17(27)14-31-3/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,24,28)/t17-/m1/s1.
What are the key properties of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 476.60 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 70955367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).