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

C21H25N3O3S — CID 50838158

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCn1cccc1-c1nc(C)c(C(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C21H25N3O3S/c1-5-24-12-6-7-16(24)21-23-14(2)19(28-21)20(25)22-11-10-15-8-9-17(26-3)18(13-15)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyUPFCJTHFYKFBSM-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.93
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 50838158) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID50838158
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCn1cccc1-c1nc(C)c(C(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C21H25N3O3S/c1-5-24-12-6-7-16(24)21-23-14(2)19(28-21)20(25)22-11-10-15-8-9-17(26-3)18(13-15)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyUPFCJTHFYKFBSM-UHFFFAOYSA-N
XLogP3.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 50838158) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is CCn1cccc1-c1nc(C)c(C(=O)NCCc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UPFCJTHFYKFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-24-12-6-7-16(24)21-23-14(2)19(28-21)20(25)22-11-10-15-8-9-17(26-3)18(13-15)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50838158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).