N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C21H22N6O4S — CID 41194109

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N6O4S/c1-13(15-5-8-17-18(11-15)31-10-9-30-17)22-20(29)14-3-6-16(7-4-14)23-19(28)12-32-21-24-25-26-27(21)2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,29)(H,23,28)/t13-/m0/s1
InChIKeyZPVZRKBMTAHEHW-ZDUSSCGKSA-N
MW454.51 g/mol
LogP2.20
Rot. Bonds7

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 41194109) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID41194109
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N6O4S/c1-13(15-5-8-17-18(11-15)31-10-9-30-17)22-20(29)14-3-6-16(7-4-14)23-19(28)12-32-21-24-25-26-27(21)2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,29)(H,23,28)/t13-/m0/s1
InChIKeyZPVZRKBMTAHEHW-ZDUSSCGKSA-N
XLogP2.20
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194112
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 31420109
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42890430
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
CID 171667534
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 41194109) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is ZPVZRKBMTAHEHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-13(15-5-8-17-18(11-15)31-10-9-30-17)22-20(29)14-3-6-16(7-4-14)23-19(28)12-32-21-24-25-26-27(21)2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,29)(H,23,28)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 454.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 41194109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).