(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide

C21H23ClN2OS — CID 9406494

IUPAC(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2OS/c1-13(2)19(15-9-11-16(22)12-10-15)21(25)24(4)14(3)20-23-17-7-5-6-8-18(17)26-20/h5-14,19H,1-4H3/t14-,19-/m1/s1
InChIKeyVRAAIZYNFVAJLI-AUUYWEPGSA-N
MW386.95 g/mol
LogP5.91
Rot. Bonds5

About (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide

(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide (PubChem CID 9406494) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
PubChem CID9406494
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2OS/c1-13(2)19(15-9-11-16(22)12-10-15)21(25)24(4)14(3)20-23-17-7-5-6-8-18(17)26-20/h5-14,19H,1-4H3/t14-,19-/m1/s1
InChIKeyVRAAIZYNFVAJLI-AUUYWEPGSA-N
XLogP5.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
CID 9406511
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 112807167
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-(dimethylamino)acetamide
CID 51592458
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41081245
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide (CID 9406494) is (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide is CC(C)[C@@H](C(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide?
The InChIKey is VRAAIZYNFVAJLI-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-13(2)19(15-9-11-16(22)12-10-15)21(25)24(4)14(3)20-23-17-7-5-6-8-18(17)26-20/h5-14,19H,1-4H3/t14-,19-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide?
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide has a molecular weight of 386.95 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 9406494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).