N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C21H22N6O2S — CID 42890430

IUPACN-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C21H22N6O2S/c1-27-21(24-25-26-27)30-13-18(28)22-17-11-9-16(10-12-17)20(29)23-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-12,15,19H,7-8,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyDBFATHJCPJBHND-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.82
Rot. Bonds8

About N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 42890430) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID42890430
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C21H22N6O2S/c1-27-21(24-25-26-27)30-13-18(28)22-17-11-9-16(10-12-17)20(29)23-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-12,15,19H,7-8,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyDBFATHJCPJBHND-UHFFFAOYSA-N
XLogP2.82
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 31420109
N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24610138
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 124726343
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 134038165
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194112
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194109
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 24621532
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 24665525
N-[3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 650332
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 42890430) is N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is DBFATHJCPJBHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-27-21(24-25-26-27)30-13-18(28)22-17-11-9-16(10-12-17)20(29)23-19(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-12,15,19H,7-8,13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 422.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 42890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).