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

C20H19N3O4S — CID 22520828

IUPACN-(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
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc3n(c(=O)c12)CCCC3
InChIInChI=1S/C20H19N3O4S/c1-11-16-19(22-15-4-2-3-7-23(15)20(16)25)28-17(11)18(24)21-9-12-5-6-13-14(8-12)27-10-26-13/h5-6,8H,2-4,7,9-10H2,1H3,(H,21,24)
InChIKeyHNKKXMDTWDCPAK-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.76
Rot. Bonds3

About 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

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 (PubChem CID 22520828) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID22520828
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(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
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc3n(c(=O)c12)CCCC3
InChIInChI=1S/C20H19N3O4S/c1-11-16-19(22-15-4-2-3-7-23(15)20(16)25)28-17(11)18(24)21-9-12-5-6-13-14(8-12)27-10-26-13/h5-6,8H,2-4,7,9-10H2,1H3,(H,21,24)
InChIKeyHNKKXMDTWDCPAK-UHFFFAOYSA-N
XLogP2.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(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-[[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
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
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
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
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
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
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
4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24512837
N-[[2-(4-ethoxyphenoxy)-4-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 55887564
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc3n(c(=O)c12)CCCC3.
What is the InChIKey of 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?
The InChIKey is HNKKXMDTWDCPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-11-16-19(22-15-4-2-3-7-23(15)20(16)25)28-17(11)18(24)21-9-12-5-6-13-14(8-12)27-10-26-13/h5-6,8H,2-4,7,9-10H2,1H3,(H,21,24).
What are the key properties of 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?
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 has a molecular weight of 397.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).