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

C23H29N5OS — CID 146344676

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cc2c(n1C)CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C23H29N5OS/c1-17-16-19-20(25(17)2)7-5-9-28(23(19)29)15-12-26-10-13-27(14-11-26)22-18-6-3-4-8-21(18)30-24-22/h3-4,6,8,16H,5,7,9-15H2,1-2H3
InChIKeyJAAHNPXYHPFVSN-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.15
Rot. Bonds4

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 146344676) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-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]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID146344676
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cc2c(n1C)CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C23H29N5OS/c1-17-16-19-20(25(17)2)7-5-9-28(23(19)29)15-12-26-10-13-27(14-11-26)22-18-6-3-4-8-21(18)30-24-22/h3-4,6,8,16H,5,7,9-15H2,1-2H3
InChIKeyJAAHNPXYHPFVSN-UHFFFAOYSA-N
XLogP3.15
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-1,2-dimethyl-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]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 146344676) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-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]-1,2-dimethyl-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]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cc1cc2c(n1C)CCCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is JAAHNPXYHPFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-16-19-20(25(17)2)7-5-9-28(23(19)29)15-12-26-10-13-27(14-11-26)22-18-6-3-4-8-21(18)30-24-22/h3-4,6,8,16H,5,7,9-15H2,1-2H3.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 423.59 g/mol, XLogP of 3.15, 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]-1,2-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 146344676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).