4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one

C20H19ClN4OS2 — CID 26452903

IUPAC4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
SMILESO=C1CN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CCN1
InChIInChI=1S/C20H19ClN4OS2/c21-12-4-6-13(7-5-12)27-11-16-23-19(25-9-8-22-17(26)10-25)18-14-2-1-3-15(14)28-20(18)24-16/h4-7H,1-3,8-11H2,(H,22,26)
InChIKeyHUCCKUWQDFBBRK-UHFFFAOYSA-N
MW430.99 g/mol
LogP4.06
Rot. Bonds4

About 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one

4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one (PubChem CID 26452903) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
PubChem CID26452903
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC Name4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
SMILESO=C1CN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CCN1
InChIInChI=1S/C20H19ClN4OS2/c21-12-4-6-13(7-5-12)27-11-16-23-19(25-9-8-22-17(26)10-25)18-14-2-1-3-15(14)28-20(18)24-16/h4-7H,1-3,8-11H2,(H,22,26)
InChIKeyHUCCKUWQDFBBRK-UHFFFAOYSA-N
XLogP4.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one with MolForge

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Related Compounds

4-[4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2107166
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
CID 60507616
2-[1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497754
4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 2671971
4-(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-2-one
CID 17403370
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
3-[[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271822
10-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 17403407
10-[(4-chlorophenyl)sulfanylmethyl]-N,N-bis(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 16553320
12-(4-methyl-1,4-diazepan-4-ium-1-yl)-10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9311465
(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 2106349

Frequently Asked Questions

What is the IUPAC name of 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The IUPAC name of 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one (CID 26452903) is 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one.
What is the SMILES notation for 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The canonical SMILES for 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one is O=C1CN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CCN1.
What is the InChIKey of 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The InChIKey is HUCCKUWQDFBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c21-12-4-6-13(7-5-12)27-11-16-23-19(25-9-8-22-17(26)10-25)18-14-2-1-3-15(14)28-20(18)24-16/h4-7H,1-3,8-11H2,(H,22,26).
What are the key properties of 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one has a molecular weight of 430.99 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one is sourced from PubChem (CID 26452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).