N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide

C16H17ClN2OS — CID 78318544

IUPACN-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CCCc2ncsc21
InChIInChI=1S/C16H17ClN2OS/c1-19(9-11-5-7-12(17)8-6-11)16(20)13-3-2-4-14-15(13)21-10-18-14/h5-8,10,13H,2-4,9H2,1H3
InChIKeyVVGACTFYMPEKBR-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.88
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide

N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 78318544) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide
PubChem CID78318544
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CCCc2ncsc21
InChIInChI=1S/C16H17ClN2OS/c1-19(9-11-5-7-12(17)8-6-11)16(20)13-3-2-4-14-15(13)21-10-18-14/h5-8,10,13H,2-4,9H2,1H3
InChIKeyVVGACTFYMPEKBR-UHFFFAOYSA-N
XLogP3.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide (CID 78318544) is N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide is CN(Cc1ccc(Cl)cc1)C(=O)C1CCCc2ncsc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is VVGACTFYMPEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(9-11-5-7-12(17)8-6-11)16(20)13-3-2-4-14-15(13)21-10-18-14/h5-8,10,13H,2-4,9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide?
N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 320.85 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 78318544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).