(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

C22H23ClN2O2S — CID 9052115

IUPAC(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)N[C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/t15-,21+/m1/s1
InChIKeyCEDBOCQBXHVLRT-VFNWGFHPSA-N
MW414.96 g/mol
LogP5.42
Rot. Bonds7

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (PubChem CID 9052115) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
PubChem CID9052115
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)N[C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/t15-,21+/m1/s1
InChIKeyCEDBOCQBXHVLRT-VFNWGFHPSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052114
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433
(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
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-methoxyphenyl)ethylamino]propanamide
CID 166198122
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050863
N-(2,5-dichlorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051761
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanamide
CID 7590323
N-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756520

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (CID 9052115) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is COc1ccc(Cl)cc1NC(=O)[C@@H](C)N[C@@H](c1ccc(C)cc1)c1cccs1.
What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The InChIKey is CEDBOCQBXHVLRT-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/t15-,21+/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide has a molecular weight of 414.96 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is sourced from PubChem (CID 9052115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).