N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide

C27H31N3O4S — CID 3202633

IUPACN-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1
InChIInChI=1S/C27H31N3O4S/c1-33-21-11-12-23(24(15-21)34-2)26(27(32)29-20-8-3-4-9-20)30(18-19-7-5-13-28-17-19)25(31)16-22-10-6-14-35-22/h5-7,10-15,17,20,26H,3-4,8-9,16,18H2,1-2H3,(H,29,32)
InChIKeySVGGCWMEJMLGSU-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.53
Rot. Bonds10

About N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide

N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide (PubChem CID 3202633) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
PubChem CID3202633
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1
InChIInChI=1S/C27H31N3O4S/c1-33-21-11-12-23(24(15-21)34-2)26(27(32)29-20-8-3-4-9-20)30(18-19-7-5-13-28-17-19)25(31)16-22-10-6-14-35-22/h5-7,10-15,17,20,26H,3-4,8-9,16,18H2,1-2H3,(H,29,32)
InChIKeySVGGCWMEJMLGSU-UHFFFAOYSA-N
XLogP4.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The IUPAC name of N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide (CID 3202633) is N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The canonical SMILES for N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide is COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1.
What is the InChIKey of N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The InChIKey is SVGGCWMEJMLGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-33-21-11-12-23(24(15-21)34-2)26(27(32)29-20-8-3-4-9-20)30(18-19-7-5-13-28-17-19)25(31)16-22-10-6-14-35-22/h5-7,10-15,17,20,26H,3-4,8-9,16,18H2,1-2H3,(H,29,32).
What are the key properties of N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide?
N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide has a molecular weight of 493.63 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(2,4-dimethoxyphenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide is sourced from PubChem (CID 3202633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).