2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide

C30H25FN6O4S — CID 3190198

IUPAC2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C30H25FN6O4S/c31-23-11-9-22(10-12-23)28(30(39)32-16-20-5-2-1-3-6-20)36(17-21-8-13-24-25(15-21)41-19-40-24)27(38)18-37-34-29(33-35-37)26-7-4-14-42-26/h1-15,28H,16-19H2,(H,32,39)
InChIKeyBGCPANCPKABPRA-UHFFFAOYSA-N
MW584.63 g/mol
LogP4.36
Rot. Bonds10

About 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide (PubChem CID 3190198) has the molecular formula C30H25FN6O4S and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide
PubChem CID3190198
Molecular FormulaC30H25FN6O4S
Molecular Weight584.63 g/mol
Exact Mass584.16
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C30H25FN6O4S/c31-23-11-9-22(10-12-23)28(30(39)32-16-20-5-2-1-3-6-20)36(17-21-8-13-24-25(15-21)41-19-40-24)27(38)18-37-34-29(33-35-37)26-7-4-14-42-26/h1-15,28H,16-19H2,(H,32,39)
InChIKeyBGCPANCPKABPRA-UHFFFAOYSA-N
XLogP4.36
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide (CID 3190198) is 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide is O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide?
The InChIKey is BGCPANCPKABPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4S/c31-23-11-9-22(10-12-23)28(30(39)32-16-20-5-2-1-3-6-20)36(17-21-8-13-24-25(15-21)41-19-40-24)27(38)18-37-34-29(33-35-37)26-7-4-14-42-26/h1-15,28H,16-19H2,(H,32,39).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide has a molecular weight of 584.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3190198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).