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

C17H15N5OS — CID 70758824

IUPAC4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1Cc1cn2ccccc2n1)CNCC3
InChIInChI=1S/C17H15N5OS/c23-17-15-12-4-5-18-7-13(12)24-16(15)19-10-22(17)9-11-8-21-6-2-1-3-14(21)20-11/h1-3,6,8,10,18H,4-5,7,9H2
InChIKeyRPUXZSQQNCPTGR-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.80
Rot. Bonds2

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

4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 70758824) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID70758824
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1Cc1cn2ccccc2n1)CNCC3
InChIInChI=1S/C17H15N5OS/c23-17-15-12-4-5-18-7-13(12)24-16(15)19-10-22(17)9-11-8-21-6-2-1-3-14(21)20-11/h1-3,6,8,10,18H,4-5,7,9H2
InChIKeyRPUXZSQQNCPTGR-UHFFFAOYSA-N
XLogP1.80
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 166274306
2-[(12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile
CID 122473624
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-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50974723
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
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
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
2-(imidazo[1,2-a]pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 63253624
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
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
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16624078
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

Frequently Asked Questions

What is the IUPAC name of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-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-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 70758824) is 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-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-(imidazo[1,2-a]pyridin-2-ylmethyl)-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-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1Cc1cn2ccccc2n1)CNCC3.
What is the InChIKey of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is RPUXZSQQNCPTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c23-17-15-12-4-5-18-7-13(12)24-16(15)19-10-22(17)9-11-8-21-6-2-1-3-14(21)20-11/h1-3,6,8,10,18H,4-5,7,9H2.
What are the key properties of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(imidazo[1,2-a]pyridin-2-ylmethyl)-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 337.41 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-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 70758824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).