N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide

C21H24N2OS — CID 33417803

IUPACN-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc([C@@H](NC(=O)CN2CCSc3ccccc32)C2CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-15-6-8-16(9-7-15)21(17-10-11-17)22-20(24)14-23-12-13-25-19-5-3-2-4-18(19)23/h2-9,17,21H,10-14H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyMFBBJERHTAHQFB-OAQYLSRUSA-N
MW352.50 g/mol
LogP4.17
Rot. Bonds5

About N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide

N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide (PubChem CID 33417803) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
PubChem CID33417803
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc([C@@H](NC(=O)CN2CCSc3ccccc32)C2CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-15-6-8-16(9-7-15)21(17-10-11-17)22-20(24)14-23-12-13-25-19-5-3-2-4-18(19)23/h2-9,17,21H,10-14H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyMFBBJERHTAHQFB-OAQYLSRUSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46558763
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 22577582
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 55524481
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4877804
N-[cyclopropyl(phenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18131651
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55830599
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 8591952
2-(4-cyclohexyloxypiperidin-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 86873908
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578830
N-[cyclopropyl-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 51296315
1-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907923

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide (CID 33417803) is N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide is Cc1ccc([C@@H](NC(=O)CN2CCSc3ccccc32)C2CC2)cc1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is MFBBJERHTAHQFB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-15-6-8-16(9-7-15)21(17-10-11-17)22-20(24)14-23-12-13-25-19-5-3-2-4-18(19)23/h2-9,17,21H,10-14H2,1H3,(H,22,24)/t21-/m1/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?
N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 352.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 33417803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).