(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H23F3N6OS — CID 118974546

IUPAC(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1csc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C20H23F3N6OS/c1-12-11-31-18(24-12)26-19(30)29-14-6-8-27(10-14)15-4-5-16(25-17(15)29)28-7-2-3-13(9-28)20(21,22)23/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,24,26,30)/t13?,14-/m0/s1
InChIKeyAHJPNWVQOVIRSO-KZUDCZAMSA-N
MW452.51 g/mol
LogP4.26
Rot. Bonds2

About (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974546) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974546
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1csc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C20H23F3N6OS/c1-12-11-31-18(24-12)26-19(30)29-14-6-8-27(10-14)15-4-5-16(25-17(15)29)28-7-2-3-13(9-28)20(21,22)23/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,24,26,30)/t13?,14-/m0/s1
InChIKeyAHJPNWVQOVIRSO-KZUDCZAMSA-N
XLogP4.26
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974546) is (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1csc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AHJPNWVQOVIRSO-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-12-11-31-18(24-12)26-19(30)29-14-6-8-27(10-14)15-4-5-16(25-17(15)29)28-7-2-3-13(9-28)20(21,22)23/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,24,26,30)/t13?,14-/m0/s1.
What are the key properties of (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).