N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C18H19N3O3S — CID 42581776

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-12-16(25-18(20-12)21-8-4-5-9-21)17(22)19-11-13-6-7-14(23-2)15(10-13)24-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyWOLQAUDBWXAPMV-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.19
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 42581776) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID42581776
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-12-16(25-18(20-12)21-8-4-5-9-21)17(22)19-11-13-6-7-14(23-2)15(10-13)24-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyWOLQAUDBWXAPMV-UHFFFAOYSA-N
XLogP3.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluoro-6-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42568657
2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 20930799
4-propyl-2-pyrrol-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 20930812
N-[2-(4-hydroxyphenyl)ethyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 29133126
N-[[6-(furan-3-yl)-3-pyridinyl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 121196771
4-methyl-N-[(6-methylpyrimidin-4-yl)methyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 122263393
5-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2-methoxybenzoic acid
CID 154795566
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 55711424
4-methyl-N-(3-phenylpropyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20889831
2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39945126
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 42581776) is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2sc(-n3cccc3)nc2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is WOLQAUDBWXAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-16(25-18(20-12)21-8-4-5-9-21)17(22)19-11-13-6-7-14(23-2)15(10-13)24-3/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).