2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

C20H28N4O4S — CID 5099846

IUPAC2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(CCC)C(=O)Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C20H28N4O4S/c1-5-7-21-19(25)17-13-29-18(23-17)12-24(8-6-2)20(26)22-14-9-15(27-3)11-16(10-14)28-4/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyHOEZFWAFEOIZFQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.74
Rot. Bonds10

About 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 5099846) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID5099846
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(CCC)C(=O)Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C20H28N4O4S/c1-5-7-21-19(25)17-13-29-18(23-17)12-24(8-6-2)20(26)22-14-9-15(27-3)11-16(10-14)28-4/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyHOEZFWAFEOIZFQ-UHFFFAOYSA-N
XLogP3.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 5099846) is 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(CN(CCC)C(=O)Nc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is HOEZFWAFEOIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-5-7-21-19(25)17-13-29-18(23-17)12-24(8-6-2)20(26)22-14-9-15(27-3)11-16(10-14)28-4/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5099846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).