(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C21H19FN4OS — CID 110876506

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCc1nc(C)c(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)s1
InChIInChI=1S/C21H19FN4OS/c1-11-19(28-12(2)24-11)21(27)26-15-7-8-18(26)16-10-23-20(25-17(16)9-15)13-3-5-14(22)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1
InChIKeyTZIXHILKAFSWAT-MAUKXSAKSA-N
MW394.48 g/mol
LogP4.26
Rot. Bonds2

About (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110876506) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110876506
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCc1nc(C)c(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)s1
InChIInChI=1S/C21H19FN4OS/c1-11-19(28-12(2)24-11)21(27)26-15-7-8-18(26)16-10-23-20(25-17(16)9-15)13-3-5-14(22)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1
InChIKeyTZIXHILKAFSWAT-MAUKXSAKSA-N
XLogP4.26
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110876506) is (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is Cc1nc(C)c(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is TZIXHILKAFSWAT-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-11-19(28-12(2)24-11)21(27)26-15-7-8-18(26)16-10-23-20(25-17(16)9-15)13-3-5-14(22)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110876506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).