3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H24N6O2S2 — CID 87057295

IUPAC3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C
InChIInChI=1S/C17H24N6O2S2/c1-10-11(2)19-20-17-13(10)14-15(26-17)16(21-22(14)3)18-9-12-5-7-23(8-6-12)27(4,24)25/h12H,5-9H2,1-4H3,(H,18,21)
InChIKeyADUXABHIOWVJFV-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.28
Rot. Bonds4

About 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 87057295) has the molecular formula C17H24N6O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID87057295
Molecular FormulaC17H24N6O2S2
Molecular Weight408.55 g/mol
Exact Mass408.14
IUPAC Name3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C
InChIInChI=1S/C17H24N6O2S2/c1-10-11(2)19-20-17-13(10)14-15(26-17)16(21-22(14)3)18-9-12-5-7-23(8-6-12)27(4,24)25/h12H,5-9H2,1-4H3,(H,18,21)
InChIKeyADUXABHIOWVJFV-UHFFFAOYSA-N
XLogP2.28
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Related Compounds

N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057214
N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 155557669
N-[(4-fluoro-3-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057212
3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516709
3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516731
3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057215
1-[4-[[(3,11,12-Trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
CID 87057296
3,11,12-trimethyl-N-(piperidin-4-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057297
Tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate
CID 87057298
1-[4-[(3,11,12-Trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidin-1-yl]ethanone
CID 87057299
3,11,12-trimethyl-N-(1-methylsulfonylpiperidin-4-yl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057300
3,11,12-trimethyl-N-piperidin-4-yl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057301

Frequently Asked Questions

What is the IUPAC name of 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 87057295) is 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCC4CCN(S(C)(=O)=O)CC4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is ADUXABHIOWVJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S2/c1-10-11(2)19-20-17-13(10)14-15(26-17)16(21-22(14)3)18-9-12-5-7-23(8-6-12)27(4,24)25/h12H,5-9H2,1-4H3,(H,18,21).
What are the key properties of 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 408.55 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 87057295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).