[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H19F3N6O3S — CID 155852649

IUPAC[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccn2nc3c(c2n1)CN(C(=O)c1cscn1)CC3.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-10(2)18-14-4-6-22-15(19-14)11-7-21(5-3-12(11)20-22)16(23)13-8-24-9-17-13;3-2(4,5)1(6)7/h4,6,8-10H,3,5,7H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyCKHWSEALMCWZEF-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.84
Rot. Bonds3

About [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155852649) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155852649
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccn2nc3c(c2n1)CN(C(=O)c1cscn1)CC3.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-10(2)18-14-4-6-22-15(19-14)11-7-21(5-3-12(11)20-22)16(23)13-8-24-9-17-13;3-2(4,5)1(6)7/h4,6,8-10H,3,5,7H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyCKHWSEALMCWZEF-UHFFFAOYSA-N
XLogP2.84
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155852649) is [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)Nc1ccn2nc3c(c2n1)CN(C(=O)c1cscn1)CC3.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CKHWSEALMCWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.C2HF3O2/c1-10(2)18-14-4-6-22-15(19-14)11-7-21(5-3-12(11)20-22)16(23)13-8-24-9-17-13;3-2(4,5)1(6)7/h4,6,8-10H,3,5,7H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylamino)-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-12-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).