3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C24H29ClN4S — CID 131993872

IUPAC3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(CCc1cccc(Cl)c1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C24H29ClN4S/c1-29(11-10-15-4-2-6-17(25)12-15)18-7-3-5-16(13-18)19-8-9-20-21(19)22-23(26)27-14-28-24(22)30-20/h2,4,6,12,14,16,18-19H,3,5,7-11,13H2,1H3,(H2,26,27,28)/t16?,18-,19?/m0/s1
InChIKeySARHBQFHZGSYCX-AVAKVYKDSA-N
MW441.04 g/mol
LogP5.69
Rot. Bonds5

About 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 131993872) has the molecular formula C24H29ClN4S and a molecular weight of 441.04 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID131993872
Molecular FormulaC24H29ClN4S
Molecular Weight441.04 g/mol
Exact Mass440.18
IUPAC Name3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(CCc1cccc(Cl)c1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C24H29ClN4S/c1-29(11-10-15-4-2-6-17(25)12-15)18-7-3-5-16(13-18)19-8-9-20-21(19)22-23(26)27-14-28-24(22)30-20/h2,4,6,12,14,16,18-19H,3,5,7-11,13H2,1H3,(H2,26,27,28)/t16?,18-,19?/m0/s1
InChIKeySARHBQFHZGSYCX-AVAKVYKDSA-N
XLogP5.69
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.04
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 131993872) is 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-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 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN(CCc1cccc(Cl)c1)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1.
What is the InChIKey of 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is SARHBQFHZGSYCX-AVAKVYKDSA-N. The full InChI is InChI=1S/C24H29ClN4S/c1-29(11-10-15-4-2-6-17(25)12-15)18-7-3-5-16(13-18)19-8-9-20-21(19)22-23(26)27-14-28-24(22)30-20/h2,4,6,12,14,16,18-19H,3,5,7-11,13H2,1H3,(H2,26,27,28)/t16?,18-,19?/m0/s1.
What are the key properties of 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-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 441.04 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-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 131993872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).