N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C28H29F3N6O2S — CID 58612060

IUPACN-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(C(C)C)C(C)C4)n3)cccc2s1
InChIInChI=1S/C28H29F3N6O2S/c1-16(2)37-13-12-36(15-17(37)3)26-33-21(19-8-10-20(11-9-19)28(29,30)31)14-24(34-26)39-22-6-5-7-23-25(22)35-27(40-23)32-18(4)38/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,35,38)
InChIKeyBFWWHCDJRXYKNO-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.44
Rot. Bonds6

About N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58612060) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID58612060
Molecular FormulaC28H29F3N6O2S
Molecular Weight570.64 g/mol
Exact Mass570.20
IUPAC NameN-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(C(C)C)C(C)C4)n3)cccc2s1
InChIInChI=1S/C28H29F3N6O2S/c1-16(2)37-13-12-36(15-17(37)3)26-33-21(19-8-10-20(11-9-19)28(29,30)31)14-24(34-26)39-22-6-5-7-23-25(22)35-27(40-23)32-18(4)38/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,35,38)
InChIKeyBFWWHCDJRXYKNO-UHFFFAOYSA-N
XLogP6.44
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87732681
N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612043
N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87732124
N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612030
N-[4-[2-[2-(1-benzylpyrrolidin-2-yl)propan-2-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612006
N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 11656988
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidine-2-carboxamide
CID 87785992
N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58691417
N-[4-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 11317868
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 58691320
N-[4-[6-[4-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87588696
N-[4-[6-[4-[1-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 11214473

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58612060) is N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(C(C)C)C(C)C4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BFWWHCDJRXYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-16(2)37-13-12-36(15-17(37)3)26-33-21(19-8-10-20(11-9-19)28(29,30)31)14-24(34-26)39-22-6-5-7-23-25(22)35-27(40-23)32-18(4)38/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,35,38).
What are the key properties of N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 570.64 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58612060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).