N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C16H15N5OS — CID 58801403

IUPACN,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(OCc3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C16H15N5OS/c1-17-14-11-13(21(2)9-18-11)12-15(20-14)23-16(19-12)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,20)
InChIKeyBFUAYNVYXKKSAF-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.20
Rot. Bonds4

About N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801403) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801403
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(OCc3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C16H15N5OS/c1-17-14-11-13(21(2)9-18-11)12-15(20-14)23-16(19-12)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,20)
InChIKeyBFUAYNVYXKKSAF-UHFFFAOYSA-N
XLogP3.20
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801403) is N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(OCc3ccccc3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is BFUAYNVYXKKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-17-14-11-13(21(2)9-18-11)12-15(20-14)23-16(19-12)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,20).
What are the key properties of N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 325.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-phenylmethoxy-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).