(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide

C16H17ClN2O3S — CID 9357555

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyOZTNQWCUQSDAPW-JTQLQIEISA-N
MW352.84 g/mol
LogP3.59
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide (PubChem CID 9357555) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
PubChem CID9357555
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyOZTNQWCUQSDAPW-JTQLQIEISA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanamide
CID 94135740
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
CID 40938280
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
N-(1,3-benzodioxol-5-yl)-2-[2-(2-chlorophenoxy)ethyl-methylamino]propanamide
CID 46631619

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide (CID 9357555) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide?
The InChIKey is OZTNQWCUQSDAPW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide has a molecular weight of 352.84 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide is sourced from PubChem (CID 9357555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).