5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H23ClN4OS — CID 4320097

IUPAC5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(C)Nc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C20H23ClN4OS/c1-4-12(2)22-20-23-18-17(15-8-9-24(3)11-16(15)27-18)19(26)25(20)14-7-5-6-13(21)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,22,23)
InChIKeyWKDVAEJJMDJCEN-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.30
Rot. Bonds4

About 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4320097) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID4320097
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(C)Nc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C20H23ClN4OS/c1-4-12(2)22-20-23-18-17(15-8-9-24(3)11-16(15)27-18)19(26)25(20)14-7-5-6-13(21)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,22,23)
InChIKeyWKDVAEJJMDJCEN-UHFFFAOYSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002
5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2025793
5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 28913495
4-(3-chlorophenyl)-11-methyl-5-piperidin-1-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3996058
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 5038699
N-(3-chlorophenyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849341
7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015289
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4320097) is 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC(C)Nc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3.
What is the InChIKey of 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is WKDVAEJJMDJCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-4-12(2)22-20-23-18-17(15-8-9-24(3)11-16(15)27-18)19(26)25(20)14-7-5-6-13(21)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,22,23).
What are the key properties of 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 402.95 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4320097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).