3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride

C28H31Cl3N4OS — CID 3078611

IUPAC3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2ccccc2n1CCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C28H29ClN4OS.2ClH/c29-21-10-11-26-20(18-21)19-25(22-6-1-4-9-27(22)35-26)32-16-14-31(15-17-32)12-5-13-33-24-8-3-2-7-23(24)30-28(33)34;;/h1-4,6-11,18,25H,5,12-17,19H2,(H,30,34);2*1H
InChIKeyLXIHFJYOGKQDIV-UHFFFAOYSA-N
MW578.01 g/mol
LogP6.28
Rot. Bonds5

About 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride

3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride (PubChem CID 3078611) has the molecular formula C28H31Cl3N4OS and a molecular weight of 578.01 g/mol. Its IUPAC name is 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
PubChem CID3078611
Molecular FormulaC28H31Cl3N4OS
Molecular Weight578.01 g/mol
Exact Mass576.13
IUPAC Name3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2ccccc2n1CCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C28H29ClN4OS.2ClH/c29-21-10-11-26-20(18-21)19-25(22-6-1-4-9-27(22)35-26)32-16-14-31(15-17-32)12-5-13-33-24-8-3-2-7-23(24)30-28(33)34;;/h1-4,6-11,18,25H,5,12-17,19H2,(H,30,34);2*1H
InChIKeyLXIHFJYOGKQDIV-UHFFFAOYSA-N
XLogP6.28
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride?
The IUPAC name of 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride (CID 3078611) is 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride?
The canonical SMILES for 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2ccccc2n1CCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride?
The InChIKey is LXIHFJYOGKQDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4OS.2ClH/c29-21-10-11-26-20(18-21)19-25(22-6-1-4-9-27(22)35-26)32-16-14-31(15-17-32)12-5-13-33-24-8-3-2-7-23(24)30-28(33)34;;/h1-4,6-11,18,25H,5,12-17,19H2,(H,30,34);2*1H.
What are the key properties of 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride?
3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride has a molecular weight of 578.01 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 3078611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).