3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol

C27H38N4O4S — CID 118170864

IUPAC3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
SMILESCCC1CN(Cc2cc(C(CCO)CCc3cn(CC)nn3)ccc2C)S(O)(O)c2ccccc2O1
InChIInChI=1S/C27H38N4O4S/c1-4-25-19-31(36(33,34)27-9-7-6-8-26(27)35-25)17-23-16-22(11-10-20(23)3)21(14-15-32)12-13-24-18-30(5-2)29-28-24/h6-11,16,18,21,25,32-34H,4-5,12-15,17,19H2,1-3H3
InChIKeyGBMMUTQRGDVKFX-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.40
Rot. Bonds10

About 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol (PubChem CID 118170864) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
PubChem CID118170864
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
SMILESCCC1CN(Cc2cc(C(CCO)CCc3cn(CC)nn3)ccc2C)S(O)(O)c2ccccc2O1
InChIInChI=1S/C27H38N4O4S/c1-4-25-19-31(36(33,34)27-9-7-6-8-26(27)35-25)17-23-16-22(11-10-20(23)3)21(14-15-32)12-13-24-18-30(5-2)29-28-24/h6-11,16,18,21,25,32-34H,4-5,12-15,17,19H2,1-3H3
InChIKeyGBMMUTQRGDVKFX-UHFFFAOYSA-N
XLogP5.40
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol 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-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol (CID 118170864) is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol is CCC1CN(Cc2cc(C(CCO)CCc3cn(CC)nn3)ccc2C)S(O)(O)c2ccccc2O1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol?
The InChIKey is GBMMUTQRGDVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-4-25-19-31(36(33,34)27-9-7-6-8-26(27)35-25)17-23-16-22(11-10-20(23)3)21(14-15-32)12-13-24-18-30(5-2)29-28-24/h6-11,16,18,21,25,32-34H,4-5,12-15,17,19H2,1-3H3.
What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol?
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol has a molecular weight of 514.69 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol is sourced from PubChem (CID 118170864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).