(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

C22H22N2O3S — CID 9052242

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-5-7-16(8-6-14)21(20-4-3-11-28-20)23-15(2)22(25)24-17-9-10-18-19(12-17)27-13-26-18/h3-12,15,21,23H,13H2,1-2H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyOUWJLTIHHZYTQF-VFNWGFHPSA-N
MW394.50 g/mol
LogP4.49
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (PubChem CID 9052242) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
PubChem CID9052242
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-5-7-16(8-6-14)21(20-4-3-11-28-20)23-15(2)22(25)24-17-9-10-18-19(12-17)27-13-26-18/h3-12,15,21,23H,13H2,1-2H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyOUWJLTIHHZYTQF-VFNWGFHPSA-N
XLogP4.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051783
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755316
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868036
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 41142715
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8869717
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052115

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (CID 9052242) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is Cc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The InChIKey is OUWJLTIHHZYTQF-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-5-7-16(8-6-14)21(20-4-3-11-28-20)23-15(2)22(25)24-17-9-10-18-19(12-17)27-13-26-18/h3-12,15,21,23H,13H2,1-2H3,(H,24,25)/t15-,21+/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is sourced from PubChem (CID 9052242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).