2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

C21H20N4OS — CID 145271913

IUPAC2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESc1nc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2s1
InChIInChI=1S/C21H20N4OS/c1-6-25-20-17(9-15(10-18(20)26-7-1)22-11-13-2-3-13)24-21(25)14-4-5-16-19(8-14)27-12-23-16/h4-5,8-10,12-13,22H,1-3,6-7,11H2
InChIKeyLVCVSTHSCFPXLG-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.92
Rot. Bonds4

About 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (PubChem CID 145271913) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
PubChem CID145271913
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESc1nc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2s1
InChIInChI=1S/C21H20N4OS/c1-6-25-20-17(9-15(10-18(20)26-7-1)22-11-13-2-3-13)24-21(25)14-4-5-16-19(8-14)27-12-23-16/h4-5,8-10,12-13,22H,1-3,6-7,11H2
InChIKeyLVCVSTHSCFPXLG-UHFFFAOYSA-N
XLogP4.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (CID 145271913) is 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is c1nc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The InChIKey is LVCVSTHSCFPXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-6-25-20-17(9-15(10-18(20)26-7-1)22-11-13-2-3-13)24-21(25)14-4-5-16-19(8-14)27-12-23-16/h4-5,8-10,12-13,22H,1-3,6-7,11H2.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine has a molecular weight of 376.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 145271913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).