2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide

C29H29ClN6O4S — CID 3180704

IUPAC2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29ClN6O4S/c30-20-10-8-19(9-11-20)28-32-34-35(33-28)18-26(37)36(22-12-13-23-24(17-22)40-15-14-39-23)27(25-7-4-16-41-25)29(38)31-21-5-2-1-3-6-21/h4,7-13,16-17,21,27H,1-3,5-6,14-15,18H2,(H,31,38)
InChIKeyLIYYDYHIARORGI-UHFFFAOYSA-N
MW593.11 g/mol
LogP5.05
Rot. Bonds8

About 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide

2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 3180704) has the molecular formula C29H29ClN6O4S and a molecular weight of 593.11 g/mol. Its IUPAC name is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
PubChem CID3180704
Molecular FormulaC29H29ClN6O4S
Molecular Weight593.11 g/mol
Exact Mass592.17
IUPAC Name2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29ClN6O4S/c30-20-10-8-19(9-11-20)28-32-34-35(33-28)18-26(37)36(22-12-13-23-24(17-22)40-15-14-39-23)27(25-7-4-16-41-25)29(38)31-21-5-2-1-3-6-21/h4,7-13,16-17,21,27H,1-3,5-6,14-15,18H2,(H,31,38)
InChIKeyLIYYDYHIARORGI-UHFFFAOYSA-N
XLogP5.05
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 98088404
(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 98090886
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3180261
(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
CID 1144503
(2S)-N-cyclopentyl-2-(N-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 40665427
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 1142888
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 3180406
(2R)-N-cyclopentyl-2-(3-hydroxy-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 25449186
N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3180389
N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 648368
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-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097218

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 3180704) is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide is O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The InChIKey is LIYYDYHIARORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4S/c30-20-10-8-19(9-11-20)28-32-34-35(33-28)18-26(37)36(22-12-13-23-24(17-22)40-15-14-39-23)27(25-7-4-16-41-25)29(38)31-21-5-2-1-3-6-21/h4,7-13,16-17,21,27H,1-3,5-6,14-15,18H2,(H,31,38).
What are the key properties of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 593.11 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).