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

C23H25N3O2S — CID 40647286

IUPAC4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H25N3O2S/c1-14-19-22(25-18-12-3-2-6-13-26(18)23(19)28)29-20(14)21(27)24-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,17H,2-3,6-7,9,11-13H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyQTOSRZOWLOWRFU-KRWDZBQOSA-N
MW407.54 g/mol
LogP4.30
Rot. Bonds2

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

4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 40647286) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID40647286
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H25N3O2S/c1-14-19-22(25-18-12-3-2-6-13-26(18)23(19)28)29-20(14)21(27)24-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,17H,2-3,6-7,9,11-13H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyQTOSRZOWLOWRFU-KRWDZBQOSA-N
XLogP4.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647285
4-methyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520847
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 112794959
4-methyl-N-(2-methylcyclohexyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520874
N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 60535056
N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 45356079
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119455324
2-methyl-N-[1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)piperidin-4-yl]benzamide
CID 39510846
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
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 40647286) is 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N[C@H]2CCCc3ccccc32)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is QTOSRZOWLOWRFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14-19-22(25-18-12-3-2-6-13-26(18)23(19)28)29-20(14)21(27)24-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,8,10,17H,2-3,6-7,9,11-13H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 40647286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).