(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone

C19H17F3N6OS — CID 134806509

IUPAC(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
SMILESCc1ncsc1C(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C19H17F3N6OS/c1-11-16(30-10-25-11)17(29)28-6-5-23-14-8-24-18(27-15(14)9-28)26-13-4-2-3-12(7-13)19(20,21)22/h2-4,7-8,10,23H,5-6,9H2,1H3,(H,24,26,27)
InChIKeyQLGQBJNAOVQZCK-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.07
Rot. Bonds3

About (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone

(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone (PubChem CID 134806509) has the molecular formula C19H17F3N6OS and a molecular weight of 434.45 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
PubChem CID134806509
Molecular FormulaC19H17F3N6OS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Name(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
SMILESCc1ncsc1C(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C19H17F3N6OS/c1-11-16(30-10-25-11)17(29)28-6-5-23-14-8-24-18(27-15(14)9-28)26-13-4-2-3-12(7-13)19(20,21)22/h2-4,7-8,10,23H,5-6,9H2,1H3,(H,24,26,27)
InChIKeyQLGQBJNAOVQZCK-UHFFFAOYSA-N
XLogP4.07
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone (CID 134806509) is (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone is Cc1ncsc1C(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The InChIKey is QLGQBJNAOVQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6OS/c1-11-16(30-10-25-11)17(29)28-6-5-23-14-8-24-18(27-15(14)9-28)26-13-4-2-3-12(7-13)19(20,21)22/h2-4,7-8,10,23H,5-6,9H2,1H3,(H,24,26,27).
What are the key properties of (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
(4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone has a molecular weight of 434.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 134806509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).