(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide

C17H23N3O2S2 — CID 51954510

IUPAC(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S2/c1-11(2)8-13(17(22)18-3)19-15(21)9-23-10-16-20-12-6-4-5-7-14(12)24-16/h4-7,11,13H,8-10H2,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1
InChIKeyILJMECWLVBEGDX-CYBMUJFWSA-N
MW365.52 g/mol
LogP2.81
Rot. Bonds8

About (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide

(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide (PubChem CID 51954510) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
PubChem CID51954510
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S2/c1-11(2)8-13(17(22)18-3)19-15(21)9-23-10-16-20-12-6-4-5-7-14(12)24-16/h4-7,11,13H,8-10H2,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1
InChIKeyILJMECWLVBEGDX-CYBMUJFWSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55587219
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 46557284
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 17412222
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883135
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462211
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(2-methoxy-3-pyridinyl)methyl]acetamide
CID 37486020
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide?
The IUPAC name of (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide (CID 51954510) is (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide is CNC(=O)[C@@H](CC(C)C)NC(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide?
The InChIKey is ILJMECWLVBEGDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-11(2)8-13(17(22)18-3)19-15(21)9-23-10-16-20-12-6-4-5-7-14(12)24-16/h4-7,11,13H,8-10H2,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide?
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide has a molecular weight of 365.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 51954510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).