10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane

C22H31ClF2N4S — CID 144667860

IUPAC10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane
SMILESCC.FC1(F)CCN(C2CCC(Nc3nc(Cl)nc4sc5c(c34)CCC5)CC2)CC1
InChIInChI=1S/C20H25ClF2N4S.C2H6/c21-19-25-17(16-14-2-1-3-15(14)28-18(16)26-19)24-12-4-6-13(7-5-12)27-10-8-20(22,23)9-11-27;1-2/h12-13H,1-11H2,(H,24,25,26);1-2H3
InChIKeySKSWFXTZPKMREA-UHFFFAOYSA-N
MW457.03 g/mol
LogP6.31
Rot. Bonds3

About 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane

10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane (PubChem CID 144667860) has the molecular formula C22H31ClF2N4S and a molecular weight of 457.03 g/mol. Its IUPAC name is 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane.

Molecular Properties

Compound Name10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane
PubChem CID144667860
Molecular FormulaC22H31ClF2N4S
Molecular Weight457.03 g/mol
Exact Mass456.19
IUPAC Name10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane
SMILESCC.FC1(F)CCN(C2CCC(Nc3nc(Cl)nc4sc5c(c34)CCC5)CC2)CC1
InChIInChI=1S/C20H25ClF2N4S.C2H6/c21-19-25-17(16-14-2-1-3-15(14)28-18(16)26-19)24-12-4-6-13(7-5-12)27-10-8-20(22,23)9-11-27;1-2/h12-13H,1-11H2,(H,24,25,26);1-2H3
InChIKeySKSWFXTZPKMREA-UHFFFAOYSA-N
XLogP6.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.03
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane?
The IUPAC name of 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane (CID 144667860) is 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane.
What is the SMILES notation for 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane?
The canonical SMILES for 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane is CC.FC1(F)CCN(C2CCC(Nc3nc(Cl)nc4sc5c(c34)CCC5)CC2)CC1.
What is the InChIKey of 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane?
The InChIKey is SKSWFXTZPKMREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4S.C2H6/c21-19-25-17(16-14-2-1-3-15(14)28-18(16)26-19)24-12-4-6-13(7-5-12)27-10-8-20(22,23)9-11-27;1-2/h12-13H,1-11H2,(H,24,25,26);1-2H3.
What are the key properties of 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane?
10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane has a molecular weight of 457.03 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane is sourced from PubChem (CID 144667860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).