5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane

C31H42N5O6PS2 — CID 123310250

IUPAC5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(O)(O)C=CCCCP(=O)(OC)OC)=NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C31H42N5O6PS2/c1-4-8-23-21-33-30(34-22-23)36-15-12-26(13-16-36)42-31-35-27-10-9-24(19-28(27)44-31)25-11-14-32-29(20-25)45(38,39)18-7-5-6-17-43(37,40-2)41-3/h7,9-10,18-22,26,38-39H,4-6,8,11-17H2,1-3H3
InChIKeyYUVRTWMHSWOBKE-UHFFFAOYSA-N
MW675.81 g/mol
LogP7.80
Rot. Bonds13

About 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane

5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane (PubChem CID 123310250) has the molecular formula C31H42N5O6PS2 and a molecular weight of 675.81 g/mol. Its IUPAC name is 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane.

Molecular Properties

Compound Name5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane
PubChem CID123310250
Molecular FormulaC31H42N5O6PS2
Molecular Weight675.81 g/mol
Exact Mass675.23
IUPAC Name5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(O)(O)C=CCCCP(=O)(OC)OC)=NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C31H42N5O6PS2/c1-4-8-23-21-33-30(34-22-23)36-15-12-26(13-16-36)42-31-35-27-10-9-24(19-28(27)44-31)25-11-14-32-29(20-25)45(38,39)18-7-5-6-17-43(37,40-2)41-3/h7,9-10,18-22,26,38-39H,4-6,8,11-17H2,1-3H3
InChIKeyYUVRTWMHSWOBKE-UHFFFAOYSA-N
XLogP7.80
TPSA139.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane 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 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane?
The IUPAC name of 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane (CID 123310250) is 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane.
What is the SMILES notation for 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane?
The canonical SMILES for 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(O)(O)C=CCCCP(=O)(OC)OC)=NCC5)cc4s3)CC2)nc1.
What is the InChIKey of 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane?
The InChIKey is YUVRTWMHSWOBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N5O6PS2/c1-4-8-23-21-33-30(34-22-23)36-15-12-26(13-16-36)42-31-35-27-10-9-24(19-28(27)44-31)25-11-14-32-29(20-25)45(38,39)18-7-5-6-17-43(37,40-2)41-3/h7,9-10,18-22,26,38-39H,4-6,8,11-17H2,1-3H3.
What are the key properties of 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane?
5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane has a molecular weight of 675.81 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dimethoxyphosphorylpent-1-enyl-dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfane is sourced from PubChem (CID 123310250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).