N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide

C17H20N2OS — CID 91220009

IUPACN-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCN(CCc1ccccc1)C(=O)C1=CC=CC2SCNC12
InChIInChI=1S/C17H20N2OS/c1-19(11-10-13-6-3-2-4-7-13)17(20)14-8-5-9-15-16(14)18-12-21-15/h2-9,15-16,18H,10-12H2,1H3
InChIKeyTUTBMTXKUUSJOJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.21
Rot. Bonds4

About N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide

N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 91220009) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID91220009
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCN(CCc1ccccc1)C(=O)C1=CC=CC2SCNC12
InChIInChI=1S/C17H20N2OS/c1-19(11-10-13-6-3-2-4-7-13)17(20)14-8-5-9-15-16(14)18-12-21-15/h2-9,15-16,18H,10-12H2,1H3
InChIKeyTUTBMTXKUUSJOJ-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N,2-dimethyl-N-(2-phenylethyl)propanamide
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(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 91220009) is N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide is CN(CCc1ccccc1)C(=O)C1=CC=CC2SCNC12.
What is the InChIKey of N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is TUTBMTXKUUSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-19(11-10-13-6-3-2-4-7-13)17(20)14-8-5-9-15-16(14)18-12-21-15/h2-9,15-16,18H,10-12H2,1H3.
What are the key properties of N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 300.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 91220009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).