N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C16H19N5O2S2 — CID 71169994

IUPACN,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(C3=CCN(S(C)(=O)=O)CC3)sc2n2c(C)cnc12
InChIInChI=1S/C16H19N5O2S2/c1-10-9-18-15-14(17-2)19-12-8-13(24-16(12)21(10)15)11-4-6-20(7-5-11)25(3,22)23/h4,8-9H,5-7H2,1-3H3,(H,17,19)
InChIKeyNUTBDISHFHIHCV-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.34
Rot. Bonds3

About N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 71169994) has the molecular formula C16H19N5O2S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID71169994
Molecular FormulaC16H19N5O2S2
Molecular Weight377.50 g/mol
Exact Mass377.10
IUPAC NameN,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(C3=CCN(S(C)(=O)=O)CC3)sc2n2c(C)cnc12
InChIInChI=1S/C16H19N5O2S2/c1-10-9-18-15-14(17-2)19-12-8-13(24-16(12)21(10)15)11-4-6-20(7-5-11)25(3,22)23/h4,8-9H,5-7H2,1-3H3,(H,17,19)
InChIKeyNUTBDISHFHIHCV-UHFFFAOYSA-N
XLogP2.34
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 71169994) is N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2cc(C3=CCN(S(C)(=O)=O)CC3)sc2n2c(C)cnc12.
What is the InChIKey of N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is NUTBDISHFHIHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S2/c1-10-9-18-15-14(17-2)19-12-8-13(24-16(12)21(10)15)11-4-6-20(7-5-11)25(3,22)23/h4,8-9H,5-7H2,1-3H3,(H,17,19).
What are the key properties of N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 377.50 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 71169994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).