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

C22H27N5OS — CID 146344677

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C22H27N5OS/c1-24-10-8-17-19(24)6-4-9-27(22(17)28)16-13-25-11-14-26(15-12-25)21-18-5-2-3-7-20(18)29-23-21/h2-3,5,7-8,10H,4,6,9,11-16H2,1H3
InChIKeyHCMVGFUNBPYWGU-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.85
Rot. Bonds4

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 146344677) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-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-pyrrolo[3,2-c]azepin-4-one
PubChem CID146344677
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C22H27N5OS/c1-24-10-8-17-19(24)6-4-9-27(22(17)28)16-13-25-11-14-26(15-12-25)21-18-5-2-3-7-20(18)29-23-21/h2-3,5,7-8,10H,4,6,9,11-16H2,1H3
InChIKeyHCMVGFUNBPYWGU-UHFFFAOYSA-N
XLogP2.85
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-methyl-7,8-dihydro-6H-pyrrolo[3,2-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-pyrrolo[3,2-c]azepin-4-one (CID 146344677) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-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-pyrrolo[3,2-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-pyrrolo[3,2-c]azepin-4-one is Cn1ccc2c1CCCN(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-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is HCMVGFUNBPYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-24-10-8-17-19(24)6-4-9-27(22(17)28)16-13-25-11-14-26(15-12-25)21-18-5-2-3-7-20(18)29-23-21/h2-3,5,7-8,10H,4,6,9,11-16H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 409.56 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 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-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 146344677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).