4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

C18H23F3N4S — CID 123680795

IUPAC4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESCC1Cc2sc3ncnc(NC4CCC(NCC(F)(F)F)CC4)c3c2C1
InChIInChI=1S/C18H23F3N4S/c1-10-6-13-14(7-10)26-17-15(13)16(23-9-24-17)25-12-4-2-11(3-5-12)22-8-18(19,20)21/h9-12,22H,2-8H2,1H3,(H,23,24,25)
InChIKeyQTWVXRNAOHBRNV-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.30
Rot. Bonds4

About 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (PubChem CID 123680795) has the molecular formula C18H23F3N4S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
PubChem CID123680795
Molecular FormulaC18H23F3N4S
Molecular Weight384.47 g/mol
Exact Mass384.16
IUPAC Name4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESCC1Cc2sc3ncnc(NC4CCC(NCC(F)(F)F)CC4)c3c2C1
InChIInChI=1S/C18H23F3N4S/c1-10-6-13-14(7-10)26-17-15(13)16(23-9-24-17)25-12-4-2-11(3-5-12)22-8-18(19,20)21/h9-12,22H,2-8H2,1H3,(H,23,24,25)
InChIKeyQTWVXRNAOHBRNV-UHFFFAOYSA-N
XLogP4.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine with MolForge

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Related Compounds

N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008
2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
CID 123407817
2-[4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetamide
CID 16582962
tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
CID 157409077
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
N',N'-diethyl-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 929580
diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 7464299
tert-butyl N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
CID 86695090
1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 89136816

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (CID 123680795) is 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is CC1Cc2sc3ncnc(NC4CCC(NCC(F)(F)F)CC4)c3c2C1.
What is the InChIKey of 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is QTWVXRNAOHBRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4S/c1-10-6-13-14(7-10)26-17-15(13)16(23-9-24-17)25-12-4-2-11(3-5-12)22-8-18(19,20)21/h9-12,22H,2-8H2,1H3,(H,23,24,25).
What are the key properties of 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 384.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123680795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).