3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide

C18H23N3OS — CID 119953913

IUPAC3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide
SMILESCc1nc2c(s1)C(N(C)C(=O)CC(N)c1ccccc1)CCC2
InChIInChI=1S/C18H23N3OS/c1-12-20-15-9-6-10-16(18(15)23-12)21(2)17(22)11-14(19)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11,19H2,1-2H3
InChIKeyVCKGCSAAONCOLN-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.38
Rot. Bonds4

About 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide

3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide (PubChem CID 119953913) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide
PubChem CID119953913
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide
SMILESCc1nc2c(s1)C(N(C)C(=O)CC(N)c1ccccc1)CCC2
InChIInChI=1S/C18H23N3OS/c1-12-20-15-9-6-10-16(18(15)23-12)21(2)17(22)11-14(19)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11,19H2,1-2H3
InChIKeyVCKGCSAAONCOLN-UHFFFAOYSA-N
XLogP3.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide?
The IUPAC name of 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide (CID 119953913) is 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide is Cc1nc2c(s1)C(N(C)C(=O)CC(N)c1ccccc1)CCC2.
What is the InChIKey of 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide?
The InChIKey is VCKGCSAAONCOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-20-15-9-6-10-16(18(15)23-12)21(2)17(22)11-14(19)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-11,19H2,1-2H3.
What are the key properties of 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide?
3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide has a molecular weight of 329.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide is sourced from PubChem (CID 119953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).