N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide

C27H28N6O4S — CID 3190189

IUPACN-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide
SMILESCCCC(C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28N6O4S/c1-2-7-21(27(35)28-17-19-8-4-3-5-9-19)33(20-11-12-22-23(16-20)37-14-13-36-22)25(34)18-32-30-26(29-31-32)24-10-6-15-38-24/h3-6,8-12,15-16,21H,2,7,13-14,17-18H2,1H3,(H,28,35)
InChIKeyZWDOQUSSLZOGNV-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.69
Rot. Bonds10

About N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide

N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide (PubChem CID 3190189) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide
PubChem CID3190189
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC NameN-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide
SMILESCCCC(C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28N6O4S/c1-2-7-21(27(35)28-17-19-8-4-3-5-9-19)33(20-11-12-22-23(16-20)37-14-13-36-22)25(34)18-32-30-26(29-31-32)24-10-6-15-38-24/h3-6,8-12,15-16,21H,2,7,13-14,17-18H2,1H3,(H,28,35)
InChIKeyZWDOQUSSLZOGNV-UHFFFAOYSA-N
XLogP3.69
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide?
The IUPAC name of N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide (CID 3190189) is N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide.
What is the SMILES notation for N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide?
The canonical SMILES for N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide is CCCC(C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide?
The InChIKey is ZWDOQUSSLZOGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-2-7-21(27(35)28-17-19-8-4-3-5-9-19)33(20-11-12-22-23(16-20)37-14-13-36-22)25(34)18-32-30-26(29-31-32)24-10-6-15-38-24/h3-6,8-12,15-16,21H,2,7,13-14,17-18H2,1H3,(H,28,35).
What are the key properties of N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide?
N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide has a molecular weight of 532.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 3190189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).