5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H26N4O3S2 — CID 94071406

IUPAC5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(Cn2c(SCC(=O)N3CCC[C@H](C)C3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C25H26N4O3S2/c1-16-5-4-12-28(13-16)20(30)15-33-25-27-21-19-6-3-11-26-23(19)34-22(21)24(31)29(25)14-17-7-9-18(32-2)10-8-17/h3,6-11,16H,4-5,12-15H2,1-2H3/t16-/m0/s1
InChIKeyPTGKWVYDHYVQKR-INIZCTEOSA-N
MW494.64 g/mol
LogP4.41
Rot. Bonds6

About 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 94071406) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID94071406
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(Cn2c(SCC(=O)N3CCC[C@H](C)C3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C25H26N4O3S2/c1-16-5-4-12-28(13-16)20(30)15-33-25-27-21-19-6-3-11-26-23(19)34-22(21)24(31)29(25)14-17-7-9-18(32-2)10-8-17/h3,6-11,16H,4-5,12-15H2,1-2H3/t16-/m0/s1
InChIKeyPTGKWVYDHYVQKR-INIZCTEOSA-N
XLogP4.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071443
4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770848
5-benzyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071325
N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070
N-(3-methoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50743119
5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770148
N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770851
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 46507494
5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770186
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50743420
4-benzylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770447
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 94071406) is 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(Cn2c(SCC(=O)N3CCC[C@H](C)C3)nc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is PTGKWVYDHYVQKR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-16-5-4-12-28(13-16)20(30)15-33-25-27-21-19-6-3-11-26-23(19)34-22(21)24(31)29(25)14-17-7-9-18(32-2)10-8-17/h3,6-11,16H,4-5,12-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 494.64 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 94071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).