[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

C19H25N3O3S — CID 3862308

IUPAC[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1c(C(N)=O)cc(-c2csc(COC(=O)C(C)(C)C)n2)n1CC1CC1
InChIInChI=1S/C19H25N3O3S/c1-11-13(17(20)23)7-15(22(11)8-12-5-6-12)14-10-26-16(21-14)9-25-18(24)19(2,3)4/h7,10,12H,5-6,8-9H2,1-4H3,(H2,20,23)
InChIKeyVWBVQUOHAOTMOQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.52
Rot. Bonds6

About [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3862308) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID3862308
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1c(C(N)=O)cc(-c2csc(COC(=O)C(C)(C)C)n2)n1CC1CC1
InChIInChI=1S/C19H25N3O3S/c1-11-13(17(20)23)7-15(22(11)8-12-5-6-12)14-10-26-16(21-14)9-25-18(24)19(2,3)4/h7,10,12H,5-6,8-9H2,1-4H3,(H2,20,23)
InChIKeyVWBVQUOHAOTMOQ-UHFFFAOYSA-N
XLogP3.52
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082330
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3862445
N-butan-2-yl-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3848939
2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4598975
1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3765067
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 134082023
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 134082029
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 4983821
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3848823
1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3856360

Frequently Asked Questions

What is the IUPAC name of [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 3862308) is [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is Cc1c(C(N)=O)cc(-c2csc(COC(=O)C(C)(C)C)n2)n1CC1CC1.
What is the InChIKey of [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VWBVQUOHAOTMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-11-13(17(20)23)7-15(22(11)8-12-5-6-12)14-10-26-16(21-14)9-25-18(24)19(2,3)4/h7,10,12H,5-6,8-9H2,1-4H3,(H2,20,23).
What are the key properties of [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 375.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3862308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).