3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid

C28H42N2O7S3 — CID 3043066

IUPAC3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1
InChIInChI=1S/C26H34N2OS.2CH4O3S/c29-17-5-12-27-13-15-28(16-14-27)24-19-22-8-3-4-9-25(22)30-26-11-10-21(18-23(24)26)20-6-1-2-7-20;2*1-5(2,3)4/h3-4,8-11,18,20,24,29H,1-2,5-7,12-17,19H2;2*1H3,(H,2,3,4)
InChIKeyPXXUEWNKIHJEEO-UHFFFAOYSA-N
MW614.85 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid

3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid (PubChem CID 3043066) has the molecular formula C28H42N2O7S3 and a molecular weight of 614.85 g/mol. Its IUPAC name is 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
PubChem CID3043066
Molecular FormulaC28H42N2O7S3
Molecular Weight614.85 g/mol
Exact Mass614.22
IUPAC Name3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1
InChIInChI=1S/C26H34N2OS.2CH4O3S/c29-17-5-12-27-13-15-28(16-14-27)24-19-22-8-3-4-9-25(22)30-26-11-10-21(18-23(24)26)20-6-1-2-7-20;2*1-5(2,3)4/h3-4,8-11,18,20,24,29H,1-2,5-7,12-17,19H2;2*1H3,(H,2,3,4)
InChIKeyPXXUEWNKIHJEEO-UHFFFAOYSA-N
XLogP4.10
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.85
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, S-oxide
CID 3038758
Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)
CID 40098
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate (1:1)
CID 147576
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate
CID 215038
Piperazine, 1-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 217886
Piperazine, 1-(8-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:2:1)
CID 217888
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, dihydrochloride
CID 3038751
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3038767
1-Piperazinepropanol, 4-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (1:2:2)
CID 3043055
Piperazine, 1-methyl-4-(8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:2:1)
CID 3043058
Piperazine, 1-(8-cyclopentyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
CID 3043064

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?
The IUPAC name of 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid (CID 3043066) is 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.
What is the SMILES notation for 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?
The canonical SMILES for 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(C4CCCC4)cc32)CC1.
What is the InChIKey of 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?
The InChIKey is PXXUEWNKIHJEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2OS.2CH4O3S/c29-17-5-12-27-13-15-28(16-14-27)24-19-22-8-3-4-9-25(22)30-26-11-10-21(18-23(24)26)20-6-1-2-7-20;2*1-5(2,3)4/h3-4,8-11,18,20,24,29H,1-2,5-7,12-17,19H2;2*1H3,(H,2,3,4).
What are the key properties of 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?
3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid has a molecular weight of 614.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid is sourced from PubChem (CID 3043066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).