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

C21H26N6OS — CID 146343562

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C21H26N6OS/c1-24-18-6-4-8-27(21(28)17(18)15-22-24)14-11-25-9-12-26(13-10-25)20-16-5-2-3-7-19(16)29-23-20/h2-3,5,7,15H,4,6,8-14H2,1H3
InChIKeyFHAZIYQYBLJZIK-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.24
Rot. Bonds4

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (PubChem CID 146343562) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
PubChem CID146343562
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C21H26N6OS/c1-24-18-6-4-8-27(21(28)17(18)15-22-24)14-11-25-9-12-26(13-10-25)20-16-5-2-3-7-19(16)29-23-20/h2-3,5,7,15H,4,6,8-14H2,1H3
InChIKeyFHAZIYQYBLJZIK-UHFFFAOYSA-N
XLogP2.24
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 146343571
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 146344036
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
CID 146641081
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one
CID 146344645
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 146343639
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 170960938
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
CID 67836068
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile
CID 146309246
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,3-dimethyl-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 170960944
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 10873758
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-4-one
CID 155903315

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (CID 146343562) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[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-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is Cn1ncc2c1CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The InChIKey is FHAZIYQYBLJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-24-18-6-4-8-27(21(28)17(18)15-22-24)14-11-25-9-12-26(13-10-25)20-16-5-2-3-7-19(16)29-23-20/h2-3,5,7,15H,4,6,8-14H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one has a molecular weight of 410.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 146343562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).