N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide

C26H32N6O3S — CID 3180389

IUPACN-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3cccs3)n2)cc1
InChIInChI=1S/C26H32N6O3S/c1-18-10-12-19(13-11-18)25-28-30-32(29-25)17-23(33)31(16-21-8-4-14-35-21)24(22-9-5-15-36-22)26(34)27-20-6-2-3-7-20/h5,9-13,15,20-21,24H,2-4,6-8,14,16-17H2,1H3,(H,27,34)
InChIKeyBKWUJEGBSYWXPB-UHFFFAOYSA-N
MW508.65 g/mol
LogP3.52
Rot. Bonds9

About N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide

N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (PubChem CID 3180389) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
PubChem CID3180389
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC NameN-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3cccs3)n2)cc1
InChIInChI=1S/C26H32N6O3S/c1-18-10-12-19(13-11-18)25-28-30-32(29-25)17-23(33)31(16-21-8-4-14-35-21)24(22-9-5-15-36-22)26(34)27-20-6-2-3-7-20/h5,9-13,15,20-21,24H,2-4,6-8,14,16-17H2,1H3,(H,27,34)
InChIKeyBKWUJEGBSYWXPB-UHFFFAOYSA-N
XLogP3.52
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 25311331
(2R)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-methylphenyl)acetamide
CID 25446712
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 3180400
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 40586539
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25447305
(2R)-N-cyclopentyl-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-methylphenyl)acetamide
CID 25446737
(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 25448511
(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 25448508
(2R)-N-cyclohexyl-2-(furan-2-yl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1144364
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (CID 3180389) is N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3cccs3)n2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The InChIKey is BKWUJEGBSYWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-18-10-12-19(13-11-18)25-28-30-32(29-25)17-23(33)31(16-21-8-4-14-35-21)24(22-9-5-15-36-22)26(34)27-20-6-2-3-7-20/h5,9-13,15,20-21,24H,2-4,6-8,14,16-17H2,1H3,(H,27,34).
What are the key properties of N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide has a molecular weight of 508.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3180389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).