7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one

C17H18N4OS — CID 146412484

IUPAC7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
SMILESCC(c1ccc2scnc2c1)N1CCc2cnc(=O)[nH]c2CC1
InChIInChI=1S/C17H18N4OS/c1-11(12-2-3-16-15(8-12)19-10-23-16)21-6-4-13-9-18-17(22)20-14(13)5-7-21/h2-3,8-11H,4-7H2,1H3,(H,18,20,22)
InChIKeyGBOHQYIGVWPCJK-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.54
Rot. Bonds2

About 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one

7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one (PubChem CID 146412484) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
PubChem CID146412484
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
SMILESCC(c1ccc2scnc2c1)N1CCc2cnc(=O)[nH]c2CC1
InChIInChI=1S/C17H18N4OS/c1-11(12-2-3-16-15(8-12)19-10-23-16)21-6-4-13-9-18-17(22)20-14(13)5-7-21/h2-3,8-11H,4-7H2,1H3,(H,18,20,22)
InChIKeyGBOHQYIGVWPCJK-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The IUPAC name of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one (CID 146412484) is 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one is CC(c1ccc2scnc2c1)N1CCc2cnc(=O)[nH]c2CC1.
What is the InChIKey of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
The InChIKey is GBOHQYIGVWPCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11(12-2-3-16-15(8-12)19-10-23-16)21-6-4-13-9-18-17(22)20-14(13)5-7-21/h2-3,8-11H,4-7H2,1H3,(H,18,20,22).
What are the key properties of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one?
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 146412484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).