N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C41H39F3N8O5S4 — CID 73294897

IUPACN-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1
InChIInChI=1S/C41H39F3N8O5S4/c42-41(43,44)32-22-29(11-12-33(32)46-27(14-16-51-18-20-57-21-19-51)24-58-28-7-2-1-3-8-28)61(55,56)50-37(54)35-25-59-40(48-35)52-17-13-26-6-4-9-30(31(26)23-52)36(53)49-39-47-34-10-5-15-45-38(34)60-39/h1-12,15,22,25,27,46H,13-14,16-21,23-24H2,(H,50,54)(H,47,49,53)/t27-/m1/s1
InChIKeyNHRBUFAUCJTWNS-HHHXNRCGSA-N
MW909.08 g/mol
LogP7.40
Rot. Bonds14

About N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73294897) has the molecular formula C41H39F3N8O5S4 and a molecular weight of 909.08 g/mol. Its IUPAC name is N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73294897
Molecular FormulaC41H39F3N8O5S4
Molecular Weight909.08 g/mol
Exact Mass908.19
IUPAC NameN-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1
InChIInChI=1S/C41H39F3N8O5S4/c42-41(43,44)32-22-29(11-12-33(32)46-27(14-16-51-18-20-57-21-19-51)24-58-28-7-2-1-3-8-28)61(55,56)50-37(54)35-25-59-40(48-35)52-17-13-26-6-4-9-30(31(26)23-52)36(53)49-39-47-34-10-5-15-45-38(34)60-39/h1-12,15,22,25,27,46H,13-14,16-21,23-24H2,(H,50,54)(H,47,49,53)/t27-/m1/s1
InChIKeyNHRBUFAUCJTWNS-HHHXNRCGSA-N
XLogP7.40
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.08
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 73294897) is N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1.
What is the InChIKey of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NHRBUFAUCJTWNS-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H39F3N8O5S4/c42-41(43,44)32-22-29(11-12-33(32)46-27(14-16-51-18-20-57-21-19-51)24-58-28-7-2-1-3-8-28)61(55,56)50-37(54)35-25-59-40(48-35)52-17-13-26-6-4-9-30(31(26)23-52)36(53)49-39-47-34-10-5-15-45-38(34)60-39/h1-12,15,22,25,27,46H,13-14,16-21,23-24H2,(H,50,54)(H,47,49,53)/t27-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 909.08 g/mol, XLogP of 7.40, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-2-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73294897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).