N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide

C26H23F3N6O3S — CID 58691320

IUPACN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CCCCN4)ncn3)cccc2s1
InChIInChI=1S/C26H23F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h4,6-9,11-13,17,30H,2-3,5,10H2,1H3,(H,34,37)(H,33,35,36)
InChIKeyRRJNJTBUMQFJQJ-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.60
Rot. Bonds6

About N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide

N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide (PubChem CID 58691320) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
PubChem CID58691320
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CCCCN4)ncn3)cccc2s1
InChIInChI=1S/C26H23F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h4,6-9,11-13,17,30H,2-3,5,10H2,1H3,(H,34,37)(H,33,35,36)
InChIKeyRRJNJTBUMQFJQJ-UHFFFAOYSA-N
XLogP5.60
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide
CID 58691316
(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-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide
CID 143282108
tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58691339
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
CID 44580255
N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58691368
N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87785900
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 58691421
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-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87785898
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-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87786327

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide (CID 58691320) is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CCCCN4)ncn3)cccc2s1.
What is the InChIKey of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
The InChIKey is RRJNJTBUMQFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-14(36)33-25-35-23-20(6-4-7-21(23)39-25)38-22-12-18(31-13-32-22)16-9-8-15(26(27,28)29)11-19(16)34-24(37)17-5-2-3-10-30-17/h4,6-9,11-13,17,30H,2-3,5,10H2,1H3,(H,34,37)(H,33,35,36).
What are the key properties of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide?
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 58691320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).