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

C16H14FN7OS2 — CID 167158174

IUPAC4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)CNN(Cc1cscn1)C2=O
InChIInChI=1S/C16H14FN7OS2/c1-23-13-9(3-20-24(16(13)25)5-8-6-26-7-18-8)14-15(23)21-12(27-14)2-11-10(17)4-19-22-11/h4,6-7,20H,2-3,5H2,1H3,(H,19,22)
InChIKeyKXELKRSTQXZPMG-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.20
Rot. Bonds4

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

4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one (PubChem CID 167158174) has the molecular formula C16H14FN7OS2 and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one
PubChem CID167158174
Molecular FormulaC16H14FN7OS2
Molecular Weight403.47 g/mol
Exact Mass403.07
IUPAC Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)CNN(Cc1cscn1)C2=O
InChIInChI=1S/C16H14FN7OS2/c1-23-13-9(3-20-24(16(13)25)5-8-6-26-7-18-8)14-15(23)21-12(27-14)2-11-10(17)4-19-22-11/h4,6-7,20H,2-3,5H2,1H3,(H,19,22)
InChIKeyKXELKRSTQXZPMG-UHFFFAOYSA-N
XLogP2.20
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 90383131
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US9777000, Example 4.25
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US9777000, Example 4.33
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US10822352, Comp No. 714
CID 126623092

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one?
The IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one (CID 167158174) is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one?
The canonical SMILES for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one is Cn1c2c(c3sc(Cc4[nH]ncc4F)nc31)CNN(Cc1cscn1)C2=O.
What is the InChIKey of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one?
The InChIKey is KXELKRSTQXZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN7OS2/c1-23-13-9(3-20-24(16(13)25)5-8-6-26-7-18-8)14-15(23)21-12(27-14)2-11-10(17)4-19-22-11/h4,6-7,20H,2-3,5H2,1H3,(H,19,22).
What are the key properties of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one?
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one has a molecular weight of 403.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one is sourced from PubChem (CID 167158174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).