N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine

C44H41F5N8S4 — CID 154953018

About N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 154953018) has the molecular formula C44H41F5N8S4 and a molecular weight of 905.13 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine
• PubChem CID: 154953018
• Molecular Formula: C44H41F5N8S4
• Molecular Weight: 905.13 g/mol
• Exact Mass: 904.23
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine
• SMILES: CC1C(c2cc3c(Nc4cc(-c5cc(Nc6ccc7scnc7c6)c6cc([C@H]7CCCN(CC(F)F)[C@H]7C)sc6n5)c5scnc5c4)ccnc3s2)CCCN1CC(F)(F)F
• InChI: InChI=1S/C44H41F5N8S4/c1-23-27(5-3-11-56(23)19-40(45)46)39-17-31-34(53-25-7-8-37-35(14-25)51-21-58-37)18-33(55-43(31)61-39)29-13-26(15-36-41(29)59-22-52-36)54-32-9-10-50-42-30(32)16-38(60-42)28-6-4-12-57(24(28)2)20-44(47,48)49/h7-10,13-18,21-24,27-28,40H,3-6,11-12,19-20H2,1-2H3,(H,50,54)(H,53,55)/t23-,24?,27-,28?/m0/s1
• InChIKey: FZFKVKBSZPFRPS-MEAGLQPYSA-N
• XLogP: 13.24
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.13
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine (CID 154953018) is N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4cc(-c5cc(Nc6ccc7scnc7c6)c6cc([C@H]7CCCN(CC(F)F)[C@H]7C)sc6n5)c5scnc5c4)ccnc3s2)CCCN1CC(F)(F)F.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The InChIKey is FZFKVKBSZPFRPS-MEAGLQPYSA-N. The full InChI is InChI=1S/C44H41F5N8S4/c1-23-27(5-3-11-56(23)19-40(45)46)39-17-31-34(53-25-7-8-37-35(14-25)51-21-58-37)18-33(55-43(31)61-39)29-13-26(15-36-41(29)59-22-52-36)54-32-9-10-50-42-30(32)16-38(60-42)28-6-4-12-57(24(28)2)20-44(47,48)49/h7-10,13-18,21-24,27-28,40H,3-6,11-12,19-20H2,1-2H3,(H,50,54)(H,53,55)/t23-,24?,27-,28?/m0/s1.

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 905.13 g/mol, XLogP of 13.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-1-(2,2-difluoroethyl)-2-methylpiperidin-3-yl]-6-[5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154953018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).