4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H19N3OS — CID 174203540

IUPAC4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C18H19N3OS/c1-2-14(12-6-4-3-5-7-12)21-11-20-17-16(18(21)22)13-8-9-19-10-15(13)23-17/h3-7,11,14,19H,2,8-10H2,1H3
InChIKeyRCTPSBHAYNEWDI-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.10
Rot. Bonds3

About 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 174203540) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID174203540
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C18H19N3OS/c1-2-14(12-6-4-3-5-7-12)21-11-20-17-16(18(21)22)13-8-9-19-10-15(13)23-17/h3-7,11,14,19H,2,8-10H2,1H3
InChIKeyRCTPSBHAYNEWDI-UHFFFAOYSA-N
XLogP3.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-2,2,2-trifluoro-1-phenylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127934
4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95137497
4-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95211347
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174205985
4-[(1R)-1-(2,4-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127948
4-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95122129
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293
4-[(2R)-2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95121022
4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50983831
4-[2-(1-phenylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50965561
ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
CID 50960934
4-[(1S)-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95125118

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 174203540) is 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC(c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3.
What is the InChIKey of 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is RCTPSBHAYNEWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-14(12-6-4-3-5-7-12)21-11-20-17-16(18(21)22)13-8-9-19-10-15(13)23-17/h3-7,11,14,19H,2,8-10H2,1H3.
What are the key properties of 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 325.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 174203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).