N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide

C19H21N3OS2 — CID 42962067

IUPACN-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
SMILESCSc1ccc(CN(C)C(C)C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13(22(2)12-14-8-10-15(24-3)11-9-14)18(23)21-19-20-16-6-4-5-7-17(16)25-19/h4-11,13H,12H2,1-3H3,(H,20,21,23)
InChIKeyUDJDCWNKQUBJIG-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.48
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide

N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide (PubChem CID 42962067) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
PubChem CID42962067
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
SMILESCSc1ccc(CN(C)C(C)C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13(22(2)12-14-8-10-15(24-3)11-9-14)18(23)21-19-20-16-6-4-5-7-17(16)25-19/h4-11,13H,12H2,1-3H3,(H,20,21,23)
InChIKeyUDJDCWNKQUBJIG-UHFFFAOYSA-N
XLogP4.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55853485
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
(2R)-N-(5-chloro-2-pyridinyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 51924065
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide (CID 42962067) is N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide is CSc1ccc(CN(C)C(C)C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The InChIKey is UDJDCWNKQUBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-13(22(2)12-14-8-10-15(24-3)11-9-14)18(23)21-19-20-16-6-4-5-7-17(16)25-19/h4-11,13H,12H2,1-3H3,(H,20,21,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide has a molecular weight of 371.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 42962067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).