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

C20H30N4S — CID 78898667

IUPACN-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C20H30N4S/c1-3-4-10-23(2)13-15-8-11-24(12-9-15)19-18-16-6-5-7-17(16)25-20(18)22-14-21-19/h14-15H,3-13H2,1-2H3
InChIKeyLCWAGVQQLAZNRU-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.13
Rot. Bonds6

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

N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine (PubChem CID 78898667) has the molecular formula C20H30N4S and a molecular weight of 358.56 g/mol. Its IUPAC name is N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
PubChem CID78898667
Molecular FormulaC20H30N4S
Molecular Weight358.56 g/mol
Exact Mass358.22
IUPAC NameN-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C20H30N4S/c1-3-4-10-23(2)13-15-8-11-24(12-9-15)19-18-16-6-5-7-17(16)25-20(18)22-14-21-19/h14-15H,3-13H2,1-2H3
InChIKeyLCWAGVQQLAZNRU-UHFFFAOYSA-N
XLogP4.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
CID 52680157
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133315625
N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
CID 17422043
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133422933
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
2-ethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 43055518
12-[4-(6-methylpyrazin-2-yl)oxypiperidin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 171702701
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine?
The IUPAC name of N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine (CID 78898667) is N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine is CCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine?
The InChIKey is LCWAGVQQLAZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S/c1-3-4-10-23(2)13-15-8-11-24(12-9-15)19-18-16-6-5-7-17(16)25-20(18)22-14-21-19/h14-15H,3-13H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine?
N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine has a molecular weight of 358.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 78898667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).