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

C23H27N3OS — CID 19578445

IUPACN-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESc1ccc(C2(CNc3ncnc4sc5c(c34)CCCCC5)CCOCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-7-17(8-4-1)23(11-13-27-14-12-23)15-24-21-20-18-9-5-2-6-10-19(18)28-22(20)26-16-25-21/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,24,25,26)
InChIKeyOYDOOTPBOAXILH-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.12
Rot. Bonds4

About 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

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 (PubChem CID 19578445) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID19578445
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESc1ccc(C2(CNc3ncnc4sc5c(c34)CCCCC5)CCOCC2)cc1
InChIInChI=1S/C23H27N3OS/c1-3-7-17(8-4-1)23(11-13-27-14-12-23)15-24-21-20-18-9-5-2-6-10-19(18)28-22(20)26-16-25-21/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,24,25,26)
InChIKeyOYDOOTPBOAXILH-UHFFFAOYSA-N
XLogP5.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(CNc3ncnc4sc5c(c34)CCCCC5)CCOCC2)cc1.
What is the InChIKey of 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?
The InChIKey is OYDOOTPBOAXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-7-17(8-4-1)23(11-13-27-14-12-23)15-24-21-20-18-9-5-2-6-10-19(18)28-22(20)26-16-25-21/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 393.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19578445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).