N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C24H27F3N6O2S — CID 54769074

IUPACN-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(O)c3cncs3)CC2)C1
InChIInChI=1S/C24H27F3N6O2S/c25-24(26,27)15-3-6-19-18(7-15)23(31-12-30-19)29-9-21(34)32-16-10-33(11-16)17-4-1-14(2-5-17)22(35)20-8-28-13-36-20/h3,6-8,12-14,16-17,22,35H,1-2,4-5,9-11H2,(H,32,34)(H,29,30,31)
InChIKeyNVAPBWYJPGRDJI-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.61
Rot. Bonds7

About N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769074) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769074
Molecular FormulaC24H27F3N6O2S
Molecular Weight520.58 g/mol
Exact Mass520.19
IUPAC NameN-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(O)c3cncs3)CC2)C1
InChIInChI=1S/C24H27F3N6O2S/c25-24(26,27)15-3-6-19-18(7-15)23(31-12-30-19)29-9-21(34)32-16-10-33(11-16)17-4-1-14(2-5-17)22(35)20-8-28-13-36-20/h3,6-8,12-14,16-17,22,35H,1-2,4-5,9-11H2,(H,32,34)(H,29,30,31)
InChIKeyNVAPBWYJPGRDJI-UHFFFAOYSA-N
XLogP3.61
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769074) is N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(O)c3cncs3)CC2)C1.
What is the InChIKey of N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is NVAPBWYJPGRDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c25-24(26,27)15-3-6-19-18(7-15)23(31-12-30-19)29-9-21(34)32-16-10-33(11-16)17-4-1-14(2-5-17)22(35)20-8-28-13-36-20/h3,6-8,12-14,16-17,22,35H,1-2,4-5,9-11H2,(H,32,34)(H,29,30,31).
What are the key properties of N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 520.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).