4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C16H15N7OS2 — CID 167158103

IUPAC4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=NNCC3)sc2c2cnn(Cc3cncs3)c(=O)c21
InChIInChI=1S/C16H15N7OS2/c1-22-13-11(6-19-23(16(13)24)7-10-5-17-8-25-10)14-15(22)20-12(26-14)4-9-2-3-18-21-9/h5-6,8,18H,2-4,7H2,1H3
InChIKeyMDNLQAGTIWHVJQ-UHFFFAOYSA-N
MW385.48 g/mol
LogP1.74
Rot. Bonds4

About 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167158103) has the molecular formula C16H15N7OS2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID167158103
Molecular FormulaC16H15N7OS2
Molecular Weight385.48 g/mol
Exact Mass385.08
IUPAC Name4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=NNCC3)sc2c2cnn(Cc3cncs3)c(=O)c21
InChIInChI=1S/C16H15N7OS2/c1-22-13-11(6-19-23(16(13)24)7-10-5-17-8-25-10)14-15(22)20-12(26-14)4-9-2-3-18-21-9/h5-6,8,18H,2-4,7H2,1H3
InChIKeyMDNLQAGTIWHVJQ-UHFFFAOYSA-N
XLogP1.74
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167158103) is 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(CC3=NNCC3)sc2c2cnn(Cc3cncs3)c(=O)c21.
What is the InChIKey of 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is MDNLQAGTIWHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7OS2/c1-22-13-11(6-19-23(16(13)24)7-10-5-17-8-25-10)14-15(22)20-12(26-14)4-9-2-3-18-21-9/h5-6,8,18H,2-4,7H2,1H3.
What are the key properties of 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 385.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 167158103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).