N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C27H18F3N7O2S — CID 11656988

IUPACN-[4-[2-(1H-benzimidazol-2-ylamino)-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(Nc4nc5ccccc5[nH]4)n3)cccc2s1
InChIInChI=1S/C27H18F3N7O2S/c1-14(38)31-26-36-23-20(7-4-8-21(23)40-26)39-22-13-19(15-9-11-16(12-10-15)27(28,29)30)34-25(35-22)37-24-32-17-5-2-3-6-18(17)33-24/h2-13H,1H3,(H,31,36,38)(H2,32,33,34,35,37)
InChIKeyWVHFTUKOEBABRM-UHFFFAOYSA-N
MW561.55 g/mol
LogP7.14
Rot. Bonds6

About N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11656988) has the molecular formula C27H18F3N7O2S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11656988
Molecular FormulaC27H18F3N7O2S
Molecular Weight561.55 g/mol
Exact Mass561.12
IUPAC NameN-[4-[2-(1H-benzimidazol-2-ylamino)-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(Nc4nc5ccccc5[nH]4)n3)cccc2s1
InChIInChI=1S/C27H18F3N7O2S/c1-14(38)31-26-36-23-20(7-4-8-21(23)40-26)39-22-13-19(15-9-11-16(12-10-15)27(28,29)30)34-25(35-22)37-24-32-17-5-2-3-6-18(17)33-24/h2-13H,1H3,(H,31,36,38)(H2,32,33,34,35,37)
InChIKeyWVHFTUKOEBABRM-UHFFFAOYSA-N
XLogP7.14
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 57.14
H-Bond Donors ≤ 53
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-[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-[[(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-[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-(3-methyl-4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612060
(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
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 58691320
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
CID 44580255
N-[4-[(4-methyl-2-pyridinyl)oxy]-1,3-benzothiazol-2-yl]acetamide
CID 143091019
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11656988) is N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-ylamino)-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(Nc4nc5ccccc5[nH]4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is WVHFTUKOEBABRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O2S/c1-14(38)31-26-36-23-20(7-4-8-21(23)40-26)39-22-13-19(15-9-11-16(12-10-15)27(28,29)30)34-25(35-22)37-24-32-17-5-2-3-6-18(17)33-24/h2-13H,1H3,(H,31,36,38)(H2,32,33,34,35,37).
What are the key properties of N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 561.55 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11656988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).