6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine

C31H29FN3O4S+ — CID 155558457

IUPAC6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(F)cc2s1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29FN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1
InChIKeyUBTLJCLCBNQBQF-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.50
Rot. Bonds9

About 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine

6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine (PubChem CID 155558457) has the molecular formula C31H29FN3O4S+ and a molecular weight of 558.66 g/mol. Its IUPAC name is 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
PubChem CID155558457
Molecular FormulaC31H29FN3O4S+
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(F)cc2s1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29FN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1
InChIKeyUBTLJCLCBNQBQF-UHFFFAOYSA-N
XLogP6.50
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine 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 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine (CID 155558457) is 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine is COc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
The InChIKey is UBTLJCLCBNQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN3O4S/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34)/q+1.
What are the key properties of 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine?
6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine has a molecular weight of 558.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155558457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).