N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide

C20H19F3N4OS — CID 30859257

IUPACN-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2nc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3s2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-26-7-9-27(10-8-26)19-25-16-6-5-15(12-17(16)29-19)24-18(28)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,28)
InChIKeyMRUAORKGZPETAG-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.32
Rot. Bonds3

About N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide

N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 30859257) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID30859257
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2nc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3s2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-26-7-9-27(10-8-26)19-25-16-6-5-15(12-17(16)29-19)24-18(28)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,28)
InChIKeyMRUAORKGZPETAG-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

Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CID 132145761
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 953496
N-(1,3-Benzothiazol-2-YL)-2-fluorobenzamide
CID 717947
Nvp 231
CID 4096211
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 3284375
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761847
N-[2-(Dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761888
N-(1,3-benzothiazol-2-yl)-6-methyl-2-thioxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118732872
N-[2,2,2-trifluoro-1-({6-nitro-1,3-benzothiazol-2-yl}amino)-1-(trifluoromethyl)ethyl]benzamide
CID 570353

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide (CID 30859257) is N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide is CN1CCN(c2nc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3s2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MRUAORKGZPETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-26-7-9-27(10-8-26)19-25-16-6-5-15(12-17(16)29-19)24-18(28)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide?
N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide 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)-1,3-benzothiazol-6-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 30859257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).