4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C22H22N6O2S — CID 55732336

IUPAC4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NCc2ccc(-n3cncn3)cc2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H22N6O2S/c1-14-18-21(26-17-5-3-2-4-10-27(17)22(18)30)31-19(14)20(29)24-11-15-6-8-16(9-7-15)28-13-23-12-25-28/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,29)
InChIKeyKCOKCIFSBLUZMF-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.00
Rot. Bonds4

About 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55732336) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID55732336
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NCc2ccc(-n3cncn3)cc2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H22N6O2S/c1-14-18-21(26-17-5-3-2-4-10-27(17)22(18)30)31-19(14)20(29)24-11-15-6-8-16(9-7-15)28-13-23-12-25-28/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,29)
InChIKeyKCOKCIFSBLUZMF-UHFFFAOYSA-N
XLogP3.00
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 26953439
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55973275
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520828
4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 52700526
2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
CID 119237671
N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55595516
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
4-methyl-N-[3-(methylamino)propyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119429679
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119504817
4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 25499433
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119504816
N-[2-(cyclopropanecarbonylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51152988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 55732336) is 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2ccc(-n3cncn3)cc2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is KCOKCIFSBLUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14-18-21(26-17-5-3-2-4-10-27(17)22(18)30)31-19(14)20(29)24-11-15-6-8-16(9-7-15)28-13-23-12-25-28/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,29).
What are the key properties of 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55732336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).