methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

C28H28N4O6S — CID 74316690

IUPACmethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C28H28N4O6S/c1-37-26(35)23-22(18-9-11-19(12-10-18)24(33)29-20-13-14-20)30-27(39-23)31-25(34)21-8-5-15-32(21)28(36)38-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyIOSGAVPRQCFLSY-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.23
Rot. Bonds8

About methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 74316690) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID74316690
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Namemethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C28H28N4O6S/c1-37-26(35)23-22(18-9-11-19(12-10-18)24(33)29-20-13-14-20)30-27(39-23)31-25(34)21-8-5-15-32(21)28(36)38-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyIOSGAVPRQCFLSY-UHFFFAOYSA-N
XLogP4.23
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 89108183
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
CID 86616446
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 74316690) is methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is IOSGAVPRQCFLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-37-26(35)23-22(18-9-11-19(12-10-18)24(33)29-20-13-14-20)30-27(39-23)31-25(34)21-8-5-15-32(21)28(36)38-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,29,33)(H,30,31,34).
What are the key properties of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 74316690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).