4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide

C21H33N3O4S — CID 143281299

IUPAC4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOC1=C(OC)C(c2nc(C)c(C(=O)NCCC3CCCN3C)s2)CCC1OC
InChIInChI=1S/C21H33N3O4S/c1-13-19(20(25)22-11-10-14-7-6-12-24(14)2)29-21(23-13)15-8-9-16(26-3)18(28-5)17(15)27-4/h14-16H,6-12H2,1-5H3,(H,22,25)
InChIKeyDRWCJLUNOPKHSU-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.06
Rot. Bonds8

About 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide

4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 143281299) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID143281299
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOC1=C(OC)C(c2nc(C)c(C(=O)NCCC3CCCN3C)s2)CCC1OC
InChIInChI=1S/C21H33N3O4S/c1-13-19(20(25)22-11-10-14-7-6-12-24(14)2)29-21(23-13)15-8-9-16(26-3)18(28-5)17(15)27-4/h14-16H,6-12H2,1-5H3,(H,22,25)
InChIKeyDRWCJLUNOPKHSU-UHFFFAOYSA-N
XLogP3.06
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide (CID 143281299) is 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide is COC1=C(OC)C(c2nc(C)c(C(=O)NCCC3CCCN3C)s2)CCC1OC.
What is the InChIKey of 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is DRWCJLUNOPKHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-13-19(20(25)22-11-10-14-7-6-12-24(14)2)29-21(23-13)15-8-9-16(26-3)18(28-5)17(15)27-4/h14-16H,6-12H2,1-5H3,(H,22,25).
What are the key properties of 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,3,4-trimethoxycyclohex-2-en-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143281299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).