(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide

C20H23N3O2S — CID 34714078

IUPAC(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)cc1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O2S/c1-4-17(20(24)21-14-9-11-15(25-3)12-10-14)23(2)13-19-22-16-7-5-6-8-18(16)26-19/h5-12,17H,4,13H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyBEOJULNUCRCASJ-KRWDZBQOSA-N
MW369.49 g/mol
LogP4.15
Rot. Bonds7

About (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide (PubChem CID 34714078) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide
PubChem CID34714078
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)cc1)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O2S/c1-4-17(20(24)21-14-9-11-15(25-3)12-10-14)23(2)13-19-22-16-7-5-6-8-18(16)26-19/h5-12,17H,4,13H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyBEOJULNUCRCASJ-KRWDZBQOSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(4-methoxyphenyl)butanamide
CID 91842429
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366725
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide?
The IUPAC name of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide (CID 34714078) is (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide?
The InChIKey is BEOJULNUCRCASJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-4-17(20(24)21-14-9-11-15(25-3)12-10-14)23(2)13-19-22-16-7-5-6-8-18(16)26-19/h5-12,17H,4,13H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide?
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide has a molecular weight of 369.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 34714078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).