N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

C20H19F3N4OS — CID 37442200

IUPACN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-26-6-8-27(9-7-26)17-5-3-14(20(21,22)23)11-16(17)25-19(28)13-2-4-15-18(10-13)29-12-24-15/h2-5,10-12H,6-9H2,1H3,(H,25,28)
InChIKeyIRSBIATWHDHYFO-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.32
Rot. Bonds3

About N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 37442200) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID37442200
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-26-6-8-27(9-7-26)17-5-3-14(20(21,22)23)11-16(17)25-19(28)13-2-4-15-18(10-13)29-12-24-15/h2-5,10-12H,6-9H2,1H3,(H,25,28)
InChIKeyIRSBIATWHDHYFO-UHFFFAOYSA-N
XLogP4.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2433948
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16547024
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 41136844
N-(5-tert-butyl-2-hydroxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 27672924
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 37442200) is N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is IRSBIATWHDHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-26-6-8-27(9-7-26)17-5-3-14(20(21,22)23)11-16(17)25-19(28)13-2-4-15-18(10-13)29-12-24-15/h2-5,10-12H,6-9H2,1H3,(H,25,28).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 37442200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).