5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole

C42H39FN8S2 — CID 167073591

IUPAC5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESFc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(C3=NC4CC(c5cccnc5)CCC4S3)cn2)C1
InChIInChI=1S/C42H39FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-4,6-8,10-12,14,19-24,26,31,34,36H,1-2,5,9,13,15-18,25H2
InChIKeyQJJJVDJJZFSHQE-UHFFFAOYSA-N
MW738.96 g/mol
LogP9.14
Rot. Bonds7

About 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole

5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (PubChem CID 167073591) has the molecular formula C42H39FN8S2 and a molecular weight of 738.96 g/mol. Its IUPAC name is 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
PubChem CID167073591
Molecular FormulaC42H39FN8S2
Molecular Weight738.96 g/mol
Exact Mass738.27
IUPAC Name5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESFc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(C3=NC4CC(c5cccnc5)CCC4S3)cn2)C1
InChIInChI=1S/C42H39FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-4,6-8,10-12,14,19-24,26,31,34,36H,1-2,5,9,13,15-18,25H2
InChIKeyQJJJVDJJZFSHQE-UHFFFAOYSA-N
XLogP9.14
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole 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-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The IUPAC name of 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (CID 167073591) is 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.
What is the SMILES notation for 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The canonical SMILES for 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is Fc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(C3=NC4CC(c5cccnc5)CCC4S3)cn2)C1.
What is the InChIKey of 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The InChIKey is QJJJVDJJZFSHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-4,6-8,10-12,14,19-24,26,31,34,36H,1-2,5,9,13,15-18,25H2.
What are the key properties of 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole has a molecular weight of 738.96 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-5-[1-[5-(5-pyridin-3-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]-3-pyridinyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is sourced from PubChem (CID 167073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).