methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

C33H46N8OS2 — CID 158418242

IUPACmethane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
SMILESC.CC(=O)NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H22N4OS.C15H20N4S.CH4/c1-10(22)20-11-5-7-12(8-6-11)21-16-15-13-3-2-4-14(13)23-17(15)19-9-18-16;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;/h9,11-12H,2-8H2,1H3,(H,20,22)(H,18,19,21);8-10H,1-7,16H2,(H,17,18,19);1H4
InChIKeyHAEASSOHFIQXBY-UHFFFAOYSA-N
MW634.92 g/mol
LogP6.54
Rot. Bonds5

About methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (PubChem CID 158418242) has the molecular formula C33H46N8OS2 and a molecular weight of 634.92 g/mol. Its IUPAC name is methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Namemethane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
PubChem CID158418242
Molecular FormulaC33H46N8OS2
Molecular Weight634.92 g/mol
Exact Mass634.32
IUPAC Namemethane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
SMILESC.CC(=O)NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H22N4OS.C15H20N4S.CH4/c1-10(22)20-11-5-7-12(8-6-11)21-16-15-13-3-2-4-14(13)23-17(15)19-9-18-16;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;/h9,11-12H,2-8H2,1H3,(H,20,22)(H,18,19,21);8-10H,1-7,16H2,(H,17,18,19);1H4
InChIKeyHAEASSOHFIQXBY-UHFFFAOYSA-N
XLogP6.54
TPSA130.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 57519811
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 134595364
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-N-propan-2-ylpropanamide
CID 51113306
1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
CID 131993798
4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2,2,2-trifluoroethyl trifluoromethanesulfonate;N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 160072274
N-[4-(3,3-difluoropropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160453226
2,2,2-Trifluoro-1-[4-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]piperidin-1-yl]ethanone
CID 133346959
N-cyclohexyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 860018
N-cyclopentyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylthio)acetamide
CID 862717
N-cyclohexyl-2-{8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamide
CID 1144533
N-cyclopentyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 1176274
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 1632714

Frequently Asked Questions

What is the IUPAC name of methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The IUPAC name of methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (CID 158418242) is methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The canonical SMILES for methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is C.CC(=O)NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The InChIKey is HAEASSOHFIQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C15H20N4S.CH4/c1-10(22)20-11-5-7-12(8-6-11)21-16-15-13-3-2-4-14(13)23-17(15)19-9-18-16;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;/h9,11-12H,2-8H2,1H3,(H,20,22)(H,18,19,21);8-10H,1-7,16H2,(H,17,18,19);1H4.
What are the key properties of methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine has a molecular weight of 634.92 g/mol, XLogP of 6.54, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 158418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).