[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

C19H16F3N5OS2 — CID 29097578

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(c4nsc5ccccc45)CC3)sc21
InChIInChI=1S/C19H16F3N5OS2/c1-25-18-12(15(23-25)19(20,21)22)10-14(29-18)17(28)27-8-6-26(7-9-27)16-11-4-2-3-5-13(11)30-24-16/h2-5,10H,6-9H2,1H3
InChIKeyZNWBREBKAIZLFG-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.23
Rot. Bonds2

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 29097578) has the molecular formula C19H16F3N5OS2 and a molecular weight of 451.50 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID29097578
Molecular FormulaC19H16F3N5OS2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(c4nsc5ccccc45)CC3)sc21
InChIInChI=1S/C19H16F3N5OS2/c1-25-18-12(15(23-25)19(20,21)22)10-14(29-18)17(28)27-8-6-26(7-9-27)16-11-4-2-3-5-13(11)30-24-16/h2-5,10H,6-9H2,1H3
InChIKeyZNWBREBKAIZLFG-UHFFFAOYSA-N
XLogP4.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 29097028
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096823
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097491
[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097932
2-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50978941
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51305041
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2008259
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 25408411

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 29097578) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(c4nsc5ccccc45)CC3)sc21.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is ZNWBREBKAIZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5OS2/c1-25-18-12(15(23-25)19(20,21)22)10-14(29-18)17(28)27-8-6-26(7-9-27)16-11-4-2-3-5-13(11)30-24-16/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 451.50 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 29097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).