2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide

C24H32N6O4S — CID 3179384

IUPAC2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC
InChIInChI=1S/C24H32N6O4S/c1-16(2)10-11-25-24(32)17(3)29(14-19-7-6-12-35-19)22(31)15-30-27-23(26-28-30)18-8-9-20(33-4)21(13-18)34-5/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,25,32)
InChIKeyWYTHKWVQTNHVGR-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.00
Rot. Bonds12

About 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide

2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide (PubChem CID 3179384) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
PubChem CID3179384
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC
InChIInChI=1S/C24H32N6O4S/c1-16(2)10-11-25-24(32)17(3)29(14-19-7-6-12-35-19)22(31)15-30-27-23(26-28-30)18-8-9-20(33-4)21(13-18)34-5/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,25,32)
InChIKeyWYTHKWVQTNHVGR-UHFFFAOYSA-N
XLogP3.00
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide (CID 3179384) is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC.
What is the InChIKey of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?
The InChIKey is WYTHKWVQTNHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)10-11-25-24(32)17(3)29(14-19-7-6-12-35-19)22(31)15-30-27-23(26-28-30)18-8-9-20(33-4)21(13-18)34-5/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,25,32).
What are the key properties of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide has a molecular weight of 500.63 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 3179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).