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

C20H21N3OS — CID 133353313

IUPACN-[(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
SMILESc1ccc(C2OCCC2CNc2ncnc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)18-14(9-10-24-18)11-21-19-17-15-7-4-8-16(15)25-20(17)23-12-22-19/h1-3,5-6,12,14,18H,4,7-11H2,(H,21,22,23)
InChIKeySDHWHAJGWXWFCN-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 133353313) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID133353313
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC NameN-[(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
SMILESc1ccc(C2OCCC2CNc2ncnc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)18-14(9-10-24-18)11-21-19-17-15-7-4-8-16(15)25-20(17)23-12-22-19/h1-3,5-6,12,14,18H,4,7-11H2,(H,21,22,23)
InChIKeySDHWHAJGWXWFCN-UHFFFAOYSA-N
XLogP4.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]cyclopentan-1-ol
CID 133324040
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
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
N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2517603
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-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122
N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 19578460
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
N-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 19578445
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
6-bromo-N-[(2-phenyloxolan-3-yl)methyl]quinazolin-4-amine
CID 133353341
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133399813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2OCCC2CNc2ncnc3sc4c(c23)CCC4)cc1.
What is the InChIKey of 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?
The InChIKey is SDHWHAJGWXWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-5-13(6-3-1)18-14(9-10-24-18)11-21-19-17-15-7-4-8-16(15)25-20(17)23-12-22-19/h1-3,5-6,12,14,18H,4,7-11H2,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 351.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133353313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).