N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide

C19H21N3O4S — CID 120506749

IUPACN-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
SMILESC[C@@H](CN)NC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O4S/c1-12(9-20)21-19(24)14-4-2-3-5-17(14)27-10-18(23)22-13-6-7-15-16(8-13)26-11-25-15/h2-8,12H,9-11,20H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyOPZRLGUMBMVREE-LBPRGKRZSA-N
MW387.46 g/mol
LogP2.22
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide

N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 120506749) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID120506749
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
SMILESC[C@@H](CN)NC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O4S/c1-12(9-20)21-19(24)14-4-2-3-5-17(14)27-10-18(23)22-13-6-7-15-16(8-13)26-11-25-15/h2-8,12H,9-11,20H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyOPZRLGUMBMVREE-LBPRGKRZSA-N
XLogP2.22
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
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CID 859487
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 42106704
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 24577146
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide (CID 120506749) is N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide is C[C@@H](CN)NC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is OPZRLGUMBMVREE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12(9-20)21-19(24)14-4-2-3-5-17(14)27-10-18(23)22-13-6-7-15-16(8-13)26-11-25-15/h2-8,12H,9-11,20H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide?
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 387.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 120506749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).