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

C22H26ClN3O2S2 — CID 16553320

IUPAC10-[(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
SMILESCOCCN(CCOC)c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H26ClN3O2S2/c1-27-12-10-26(11-13-28-2)21-20-17-4-3-5-18(17)30-22(20)25-19(24-21)14-29-16-8-6-15(23)7-9-16/h6-9H,3-5,10-14H2,1-2H3
InChIKeyCHTITBRADZARHM-UHFFFAOYSA-N
MW464.06 g/mol
LogP5.22
Rot. Bonds10

About 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

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 (PubChem CID 16553320) has the molecular formula C22H26ClN3O2S2 and a molecular weight of 464.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[(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
PubChem CID16553320
Molecular FormulaC22H26ClN3O2S2
Molecular Weight464.06 g/mol
Exact Mass463.12
IUPAC Name10-[(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
SMILESCOCCN(CCOC)c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H26ClN3O2S2/c1-27-12-10-26(11-13-28-2)21-20-17-4-3-5-18(17)30-22(20)25-19(24-21)14-29-16-8-6-15(23)7-9-16/h6-9H,3-5,10-14H2,1-2H3
InChIKeyCHTITBRADZARHM-UHFFFAOYSA-N
XLogP5.22
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.06
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2399512
10-[(4-chlorophenyl)sulfanylmethyl]-N-(3,5-dimethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2482973
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
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
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-[(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
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
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
10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965977
(2S)-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]amino]-3-morpholin-4-ylpropan-2-ol
CID 32681122
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(CCOC)c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 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?
The InChIKey is CHTITBRADZARHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S2/c1-27-12-10-26(11-13-28-2)21-20-17-4-3-5-18(17)30-22(20)25-19(24-21)14-29-16-8-6-15(23)7-9-16/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 464.06 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16553320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).