N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C31H24F3N7O2S — CID 87785898

IUPACN-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)c4cncn4Cc4ccccc4)ncn3)cccc2s1
InChIInChI=1S/C31H24F3N7O2S/c1-19(42)38-30-39-29-25(9-6-10-26(29)44-30)43-27-14-23(36-17-37-27)22-12-11-21(31(32,33)34)13-24(22)40(2)28-15-35-18-41(28)16-20-7-4-3-5-8-20/h3-15,17-18H,16H2,1-2H3,(H,38,39,42)
InChIKeyMRKJNADPOJJOGU-UHFFFAOYSA-N
MW615.64 g/mol
LogP7.54
Rot. Bonds8

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

N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87785898) has the molecular formula C31H24F3N7O2S and a molecular weight of 615.64 g/mol. Its IUPAC name is N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID87785898
Molecular FormulaC31H24F3N7O2S
Molecular Weight615.64 g/mol
Exact Mass615.17
IUPAC NameN-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)c4cncn4Cc4ccccc4)ncn3)cccc2s1
InChIInChI=1S/C31H24F3N7O2S/c1-19(42)38-30-39-29-25(9-6-10-26(29)44-30)43-27-14-23(36-17-37-27)22-12-11-21(31(32,33)34)13-24(22)40(2)28-15-35-18-41(28)16-20-7-4-3-5-8-20/h3-15,17-18H,16H2,1-2H3,(H,38,39,42)
InChIKeyMRKJNADPOJJOGU-UHFFFAOYSA-N
XLogP7.54
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87785898) is N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)c4cncn4Cc4ccccc4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is MRKJNADPOJJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N7O2S/c1-19(42)38-30-39-29-25(9-6-10-26(29)44-30)43-27-14-23(36-17-37-27)22-12-11-21(31(32,33)34)13-24(22)40(2)28-15-35-18-41(28)16-20-7-4-3-5-8-20/h3-15,17-18H,16H2,1-2H3,(H,38,39,42).
What are the key properties of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 615.64 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).