5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one

C22H23F3N6OS — CID 58456288

IUPAC5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(CN)CCNC(=O)CC3)s2)c1
InChIInChI=1S/C22H23F3N6OS/c1-13-8-14(10-15(9-13)30-20-28-6-3-17(31-20)22(23,24)25)16-11-29-19(33-16)21(12-26)4-2-18(32)27-7-5-21/h3,6,8-11H,2,4-5,7,12,26H2,1H3,(H,27,32)(H,28,30,31)
InChIKeyXZNSAPQKCCPMIG-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.17
Rot. Bonds5

About 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one

5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (PubChem CID 58456288) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
PubChem CID58456288
Molecular FormulaC22H23F3N6OS
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(CN)CCNC(=O)CC3)s2)c1
InChIInChI=1S/C22H23F3N6OS/c1-13-8-14(10-15(9-13)30-20-28-6-3-17(31-20)22(23,24)25)16-11-29-19(33-16)21(12-26)4-2-18(32)27-7-5-21/h3,6,8-11H,2,4-5,7,12,26H2,1H3,(H,27,32)(H,28,30,31)
InChIKeyXZNSAPQKCCPMIG-UHFFFAOYSA-N
XLogP4.17
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The IUPAC name of 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one (CID 58456288) is 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one.
What is the SMILES notation for 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The canonical SMILES for 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(CN)CCNC(=O)CC3)s2)c1.
What is the InChIKey of 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
The InChIKey is XZNSAPQKCCPMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6OS/c1-13-8-14(10-15(9-13)30-20-28-6-3-17(31-20)22(23,24)25)16-11-29-19(33-16)21(12-26)4-2-18(32)27-7-5-21/h3,6,8-11H,2,4-5,7,12,26H2,1H3,(H,27,32)(H,28,30,31).
What are the key properties of 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one?
5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one has a molecular weight of 476.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one is sourced from PubChem (CID 58456288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).