N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide

C19H18ClN3O2S — CID 9392331

IUPACN-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3O2S/c1-12(21-18(24)13-7-3-4-8-14(13)20)19(25)23(2)11-17-22-15-9-5-6-10-16(15)26-17/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyKNIASNOQNRKYII-LBPRGKRZSA-N
MW387.89 g/mol
LogP3.73
Rot. Bonds5

About N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 9392331) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID9392331
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3O2S/c1-12(21-18(24)13-7-3-4-8-14(13)20)19(25)23(2)11-17-22-15-9-5-6-10-16(15)26-17/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyKNIASNOQNRKYII-LBPRGKRZSA-N
XLogP3.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55389624
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9393295
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
CID 8965792
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide (CID 9392331) is N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide is C[C@H](NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is KNIASNOQNRKYII-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12(21-18(24)13-7-3-4-8-14(13)20)19(25)23(2)11-17-22-15-9-5-6-10-16(15)26-17/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 387.89 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 9392331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).