6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine

C24H21ClF3N5O2S2 — CID 118916074

IUPAC6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C24H21ClF3N5O2S2/c25-17-4-1-15(2-5-17)21(23-29-9-12-36-23)16-3-6-20-19(13-16)22(31-14-30-20)32-18-7-10-33(11-8-18)37(34,35)24(26,27)28/h1-6,9,12-14,18,21H,7-8,10-11H2,(H,30,31,32)
InChIKeyVMNGTYBQOXKXHU-UHFFFAOYSA-N
MW568.05 g/mol
LogP5.65
Rot. Bonds6

About 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine

6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916074) has the molecular formula C24H21ClF3N5O2S2 and a molecular weight of 568.05 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916074
Molecular FormulaC24H21ClF3N5O2S2
Molecular Weight568.05 g/mol
Exact Mass567.08
IUPAC Name6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C24H21ClF3N5O2S2/c25-17-4-1-15(2-5-17)21(23-29-9-12-36-23)16-3-6-20-19(13-16)22(31-14-30-20)32-18-7-10-33(11-8-18)37(34,35)24(26,27)28/h1-6,9,12-14,18,21H,7-8,10-11H2,(H,30,31,32)
InChIKeyVMNGTYBQOXKXHU-UHFFFAOYSA-N
XLogP5.65
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine (CID 118916074) is 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is O=S(=O)(N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is VMNGTYBQOXKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2S2/c25-17-4-1-15(2-5-17)21(23-29-9-12-36-23)16-3-6-20-19(13-16)22(31-14-30-20)32-18-7-10-33(11-8-18)37(34,35)24(26,27)28/h1-6,9,12-14,18,21H,7-8,10-11H2,(H,30,31,32).
What are the key properties of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine?
6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 568.05 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).