N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide

C19H20N6O2S — CID 651076

IUPACN-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C19H20N6O2S/c1-2-17(26)20-15-9-6-10-16(11-15)21-18(27)13-28-19-22-23-24-25(19)12-14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3,(H,20,26)(H,21,27)
InChIKeyXLECGXWXLVJPQO-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.80
Rot. Bonds8

About N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide

N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 651076) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
PubChem CID651076
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C19H20N6O2S/c1-2-17(26)20-15-9-6-10-16(11-15)21-18(27)13-28-19-22-23-24-25(19)12-14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3,(H,20,26)(H,21,27)
InChIKeyXLECGXWXLVJPQO-UHFFFAOYSA-N
XLogP2.80
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 578286
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 855256
N-cyclopentyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2096816
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2974484
2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 805201
N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644552
N-(4-Fluoro-phenyl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644910
N-{3-[2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 645548
N-(3-Acetylamino-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647370
N-{4-[2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 647739

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide (CID 651076) is N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1.
What is the InChIKey of N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is XLECGXWXLVJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-17(26)20-15-9-6-10-16(11-15)21-18(27)13-28-19-22-23-24-25(19)12-14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3,(H,20,26)(H,21,27).
What are the key properties of N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 396.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 651076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).