2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol

C46H50N8O2S4 — CID 154952929

IUPAC2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol
SMILESCOCCCN1CCC[C@H](c2cc3c(Nc4ccc5scnc5c4)cc(-c4cc(Nc5ccnc6sc(C7CCCN(CCO)C7C)cc56)cc5ncsc45)nc3s2)[C@@H]1C
InChIInChI=1S/C46H50N8O2S4/c1-27-31(7-4-13-53(27)15-6-18-56-3)43-23-35-38(50-29-9-10-41-39(20-29)48-25-57-41)24-37(52-46(35)60-43)33-19-30(21-40-44(33)58-26-49-40)51-36-11-12-47-45-34(36)22-42(59-45)32-8-5-14-54(16-17-55)28(32)2/h9-12,19-28,31-32,55H,4-8,13-18H2,1-3H3,(H,47,51)(H,50,52)/t27-,28?,31-,32?/m0/s1
InChIKeyWRYPBZULOQKZLV-DDBAPUPQSA-N
MW875.23 g/mol
LogP11.44
Rot. Bonds13

About 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol

2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol (PubChem CID 154952929) has the molecular formula C46H50N8O2S4 and a molecular weight of 875.23 g/mol. Its IUPAC name is 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol
PubChem CID154952929
Molecular FormulaC46H50N8O2S4
Molecular Weight875.23 g/mol
Exact Mass874.29
IUPAC Name2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol
SMILESCOCCCN1CCC[C@H](c2cc3c(Nc4ccc5scnc5c4)cc(-c4cc(Nc5ccnc6sc(C7CCCN(CCO)C7C)cc56)cc5ncsc45)nc3s2)[C@@H]1C
InChIInChI=1S/C46H50N8O2S4/c1-27-31(7-4-13-53(27)15-6-18-56-3)43-23-35-38(50-29-9-10-41-39(20-29)48-25-57-41)24-37(52-46(35)60-43)33-19-30(21-40-44(33)58-26-49-40)51-36-11-12-47-45-34(36)22-42(59-45)32-8-5-14-54(16-17-55)28(32)2/h9-12,19-28,31-32,55H,4-8,13-18H2,1-3H3,(H,47,51)(H,50,52)/t27-,28?,31-,32?/m0/s1
InChIKeyWRYPBZULOQKZLV-DDBAPUPQSA-N
XLogP11.44
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.23
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol?
The IUPAC name of 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol (CID 154952929) is 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol is COCCCN1CCC[C@H](c2cc3c(Nc4ccc5scnc5c4)cc(-c4cc(Nc5ccnc6sc(C7CCCN(CCO)C7C)cc56)cc5ncsc45)nc3s2)[C@@H]1C.
What is the InChIKey of 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol?
The InChIKey is WRYPBZULOQKZLV-DDBAPUPQSA-N. The full InChI is InChI=1S/C46H50N8O2S4/c1-27-31(7-4-13-53(27)15-6-18-56-3)43-23-35-38(50-29-9-10-41-39(20-29)48-25-57-41)24-37(52-46(35)60-43)33-19-30(21-40-44(33)58-26-49-40)51-36-11-12-47-45-34(36)22-42(59-45)32-8-5-14-54(16-17-55)28(32)2/h9-12,19-28,31-32,55H,4-8,13-18H2,1-3H3,(H,47,51)(H,50,52)/t27-,28?,31-,32?/m0/s1.
What are the key properties of 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol?
2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol has a molecular weight of 875.23 g/mol, XLogP of 11.44, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[7-[4-(1,3-benzothiazol-5-ylamino)-2-[(2S,3S)-1-(3-methoxypropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-6-yl]-1,3-benzothiazol-5-yl]amino]thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol is sourced from PubChem (CID 154952929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).