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

C20H21N3OS — CID 133474230

IUPACN-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1ccc(C2CC(Nc3ncnc4sc5c(c34)CCC5)CCO2)cc1
InChIInChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)16-11-14(9-10-24-16)23-19-18-15-7-4-8-17(15)25-20(18)22-12-21-19/h1-3,5-6,12,14,16H,4,7-11H2,(H,21,22,23)
InChIKeyAITRJUXXABEXND-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.51
Rot. Bonds3

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

N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133474230) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133474230
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1ccc(C2CC(Nc3ncnc4sc5c(c34)CCC5)CCO2)cc1
InChIInChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)16-11-14(9-10-24-16)23-19-18-15-7-4-8-17(15)25-20(18)22-12-21-19/h1-3,5-6,12,14,16H,4,7-11H2,(H,21,22,23)
InChIKeyAITRJUXXABEXND-UHFFFAOYSA-N
XLogP4.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-phenyloxolan-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133353313
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133435296
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109165
N-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
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-(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
(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
CID 125420235
3-N,3-N-dimethyl-2-N-(2-phenyloxan-4-yl)pyrazine-2,3-diamine
CID 133475832
[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
CID 123962061
dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
CID 9025753
4-N-ethyl-4-N-(2-phenylethyl)-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;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 160886456

Frequently Asked Questions

What is the IUPAC name of N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133474230) is N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is c1ccc(C2CC(Nc3ncnc4sc5c(c34)CCC5)CCO2)cc1.
What is the InChIKey of N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is AITRJUXXABEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)16-11-14(9-10-24-16)23-19-18-15-7-4-8-17(15)25-20(18)22-12-21-19/h1-3,5-6,12,14,16H,4,7-11H2,(H,21,22,23).
What are the key properties of N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 351.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 133474230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).