tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate

C40H38F2N8O3S — CID 162530277

IUPACtert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C40H38F2N8O3S/c1-40(2,3)53-39(52)46-32(18-23-16-27(41)20-28(42)17-23)34-30(25-4-5-26-22-45-37(51)31(26)19-25)21-33-36(47-34)48-38(54-33)50-14-12-49(13-15-50)29-8-6-24(7-9-29)35-43-10-11-44-35/h4-11,16-17,19-21,32H,12-15,18,22H2,1-3H3,(H,43,44)(H,45,51)(H,46,52)/t32-/m0/s1
InChIKeyAURUBFFAHSOMRM-YTTGMZPUSA-N
MW748.86 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate (PubChem CID 162530277) has the molecular formula C40H38F2N8O3S and a molecular weight of 748.86 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate
PubChem CID162530277
Molecular FormulaC40H38F2N8O3S
Molecular Weight748.86 g/mol
Exact Mass748.28
IUPAC Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C40H38F2N8O3S/c1-40(2,3)53-39(52)46-32(18-23-16-27(41)20-28(42)17-23)34-30(25-4-5-26-22-45-37(51)31(26)19-25)21-33-36(47-34)48-38(54-33)50-14-12-49(13-15-50)29-8-6-24(7-9-29)35-43-10-11-44-35/h4-11,16-17,19-21,32H,12-15,18,22H2,1-3H3,(H,43,44)(H,45,51)(H,46,52)/t32-/m0/s1
InChIKeyAURUBFFAHSOMRM-YTTGMZPUSA-N
XLogP7.41
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate (CID 162530277) is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate?
The InChIKey is AURUBFFAHSOMRM-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H38F2N8O3S/c1-40(2,3)53-39(52)46-32(18-23-16-27(41)20-28(42)17-23)34-30(25-4-5-26-22-45-37(51)31(26)19-25)21-33-36(47-34)48-38(54-33)50-14-12-49(13-15-50)29-8-6-24(7-9-29)35-43-10-11-44-35/h4-11,16-17,19-21,32H,12-15,18,22H2,1-3H3,(H,43,44)(H,45,51)(H,46,52)/t32-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate has a molecular weight of 748.86 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]carbamate is sourced from PubChem (CID 162530277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).