3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide

C20H22N6O3S — CID 24574097

IUPAC3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N6O3S/c1-29-17-9-7-16(8-10-17)25(12-11-18(21)27)19(28)14-30-20-22-23-24-26(20)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,27)
InChIKeyZVFUNCHLGSDMBP-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.73
Rot. Bonds10

About 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide

3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide (PubChem CID 24574097) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
PubChem CID24574097
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N6O3S/c1-29-17-9-7-16(8-10-17)25(12-11-18(21)27)19(28)14-30-20-22-23-24-26(20)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,27)
InChIKeyZVFUNCHLGSDMBP-UHFFFAOYSA-N
XLogP1.73
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide (CID 24574097) is 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide is COc1ccc(N(CCC(N)=O)C(=O)CSc2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide?
The InChIKey is ZVFUNCHLGSDMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-29-17-9-7-16(8-10-17)25(12-11-18(21)27)19(28)14-30-20-22-23-24-26(20)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,27).
What are the key properties of 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide?
3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide has a molecular weight of 426.50 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 24574097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).