5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one

C20H24N6OS — CID 146343521

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESO=C1c2nc[nH]c2CCCN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H24N6OS/c27-20-18-16(21-14-22-18)5-3-7-26(20)13-10-24-8-11-25(12-9-24)19-15-4-1-2-6-17(15)28-23-19/h1-2,4,6,14H,3,5,7-13H2,(H,21,22)
InChIKeyCXLVVCJMIHLIFY-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.23
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 146343521) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID146343521
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESO=C1c2nc[nH]c2CCCN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H24N6OS/c27-20-18-16(21-14-22-18)5-3-7-26(20)13-10-24-8-11-25(12-9-24)19-15-4-1-2-6-17(15)28-23-19/h1-2,4,6,14H,3,5,7-13H2,(H,21,22)
InChIKeyCXLVVCJMIHLIFY-UHFFFAOYSA-N
XLogP2.23
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 146343521) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one is O=C1c2nc[nH]c2CCCN1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is CXLVVCJMIHLIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c27-20-18-16(21-14-22-18)5-3-7-26(20)13-10-24-8-11-25(12-9-24)19-15-4-1-2-6-17(15)28-23-19/h1-2,4,6,14H,3,5,7-13H2,(H,21,22).
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 396.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,6,7,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 146343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).