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

C27H34N6O4S — CID 3174962

IUPACN-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3cccs3)n2)cc1
InChIInChI=1S/C27H34N6O4S/c1-36-21-13-11-19(12-14-21)26-29-31-33(30-26)18-24(34)32(17-22-9-5-15-37-22)25(23-10-6-16-38-23)27(35)28-20-7-3-2-4-8-20/h6,10-14,16,20,22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,35)
InChIKeyAPGBSVDWXLTOIC-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.61
Rot. Bonds10

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

N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (PubChem CID 3174962) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
PubChem CID3174962
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC NameN-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3cccs3)n2)cc1
InChIInChI=1S/C27H34N6O4S/c1-36-21-13-11-19(12-14-21)26-29-31-33(30-26)18-24(34)32(17-22-9-5-15-37-22)25(23-10-6-16-38-23)27(35)28-20-7-3-2-4-8-20/h6,10-14,16,20,22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,35)
InChIKeyAPGBSVDWXLTOIC-UHFFFAOYSA-N
XLogP3.61
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (CID 3174962) is N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is COc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3cccs3)n2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The InChIKey is APGBSVDWXLTOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-36-21-13-11-19(12-14-21)26-29-31-33(30-26)18-24(34)32(17-22-9-5-15-37-22)25(23-10-6-16-38-23)27(35)28-20-7-3-2-4-8-20/h6,10-14,16,20,22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,35).
What are the key properties of N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide has a molecular weight of 538.67 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3174962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).