(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide

C21H22ClN3O3S2 — CID 134107889

IUPAC(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](Nc1nc(-c2cc(O)cc(O)c2)cs1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3S2/c1-29-7-6-18(20(28)23-11-13-4-2-3-5-17(13)22)24-21-25-19(12-30-21)14-8-15(26)10-16(27)9-14/h2-5,8-10,12,18,26-27H,6-7,11H2,1H3,(H,23,28)(H,24,25)/t18-/m1/s1
InChIKeyMDKUPHZJMQOONC-GOSISDBHSA-N
MW464.01 g/mol
LogP4.72
Rot. Bonds9

About (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide

(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide (PubChem CID 134107889) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide
PubChem CID134107889
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Name(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](Nc1nc(-c2cc(O)cc(O)c2)cs1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3S2/c1-29-7-6-18(20(28)23-11-13-4-2-3-5-17(13)22)24-21-25-19(12-30-21)14-8-15(26)10-16(27)9-14/h2-5,8-10,12,18,26-27H,6-7,11H2,1H3,(H,23,28)(H,24,25)/t18-/m1/s1
InChIKeyMDKUPHZJMQOONC-GOSISDBHSA-N
XLogP4.72
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 24568857
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
CID 7560115
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55549260
N-[(2-chlorophenyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 53037569
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 97263701
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide (CID 134107889) is (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide is CSCC[C@@H](Nc1nc(-c2cc(O)cc(O)c2)cs1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide?
The InChIKey is MDKUPHZJMQOONC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-29-7-6-18(20(28)23-11-13-4-2-3-5-17(13)22)24-21-25-19(12-30-21)14-8-15(26)10-16(27)9-14/h2-5,8-10,12,18,26-27H,6-7,11H2,1H3,(H,23,28)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide?
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide has a molecular weight of 464.01 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chlorophenyl)methyl]-2-[[4-(3,5-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 134107889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).