2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide

C22H24N6O2S — CID 55541878

IUPAC2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N6O2S/c1-15(31-22-25-26-27-28(22)17-11-12-17)20(29)24-19-10-6-5-9-18(19)21(30)23-14-13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,23,30)(H,24,29)
InChIKeyPTTDUOOFEDNYBF-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.10
Rot. Bonds9

About 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide

2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 55541878) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide
PubChem CID55541878
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N6O2S/c1-15(31-22-25-26-27-28(22)17-11-12-17)20(29)24-19-10-6-5-9-18(19)21(30)23-14-13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,23,30)(H,24,29)
InChIKeyPTTDUOOFEDNYBF-UHFFFAOYSA-N
XLogP3.10
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24519960
N-(2-phenylethyl)-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 31493274
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
(2S)-N-(benzylcarbamoyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27097053
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
1-cyclopropyl-5-[(2S)-4-phenylbutan-2-yl]sulfanyltetrazole
CID 97313120
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(6-phenylmethoxy-3-pyridinyl)propanamide
CID 55993734
(2S)-N-(2-cyclopentyloxyphenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 52518791
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145690

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide (CID 55541878) is 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide is CC(Sc1nnnn1C1CC1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is PTTDUOOFEDNYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-15(31-22-25-26-27-28(22)17-11-12-17)20(29)24-19-10-6-5-9-18(19)21(30)23-14-13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,23,30)(H,24,29).
What are the key properties of 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide?
2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 436.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 55541878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).