2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole

C21H18F3N5S — CID 17448522

IUPAC2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1nc(N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)20-26-15-6-2-1-5-14(15)19(27-20)29-11-9-28(10-12-29)13-18-25-16-7-3-4-8-17(16)30-18/h1-8H,9-13H2
InChIKeyPOXJKRVCKVYCOJ-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.58
Rot. Bonds3

About 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole

2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 17448522) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID17448522
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1nc(N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)20-26-15-6-2-1-5-14(15)19(27-20)29-11-9-28(10-12-29)13-18-25-16-7-3-4-8-17(16)30-18/h1-8H,9-13H2
InChIKeyPOXJKRVCKVYCOJ-UHFFFAOYSA-N
XLogP4.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline
CID 71689078
2-phenyl-4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 24606712
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 171779714
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
(2S)-2-phenyl-2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]acetamide
CID 31256282
8-[2-(trifluoromethyl)quinazolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 35416833
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole (CID 17448522) is 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole is FC(F)(F)c1nc(N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1.
What is the InChIKey of 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is POXJKRVCKVYCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5S/c22-21(23,24)20-26-15-6-2-1-5-14(15)19(27-20)29-11-9-28(10-12-29)13-18-25-16-7-3-4-8-17(16)30-18/h1-8H,9-13H2.
What are the key properties of 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 429.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 17448522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).