tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate

C27H33F3N4O3S2 — CID 145202104

IUPACtert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate
SMILESCCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F3N4O3S2/c1-6-15(2)34(25(36)37-26(3,4)5)12-10-21(35)33-24-22(17-9-11-31-14-20(17)39-24)23-32-18-13-16(27(28,29)30)7-8-19(18)38-23/h7-8,13,15,31H,6,9-12,14H2,1-5H3,(H,33,35)
InChIKeyTWRIOTRZHRUTIS-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.05
Rot. Bonds7

About tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate

tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate (PubChem CID 145202104) has the molecular formula C27H33F3N4O3S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate
PubChem CID145202104
Molecular FormulaC27H33F3N4O3S2
Molecular Weight582.71 g/mol
Exact Mass582.19
IUPAC Nametert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate
SMILESCCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F3N4O3S2/c1-6-15(2)34(25(36)37-26(3,4)5)12-10-21(35)33-24-22(17-9-11-31-14-20(17)39-24)23-32-18-13-16(27(28,29)30)7-8-19(18)38-23/h7-8,13,15,31H,6,9-12,14H2,1-5H3,(H,33,35)
InChIKeyTWRIOTRZHRUTIS-UHFFFAOYSA-N
XLogP7.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate (CID 145202104) is tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate is CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate?
The InChIKey is TWRIOTRZHRUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S2/c1-6-15(2)34(25(36)37-26(3,4)5)12-10-21(35)33-24-22(17-9-11-31-14-20(17)39-24)23-32-18-13-16(27(28,29)30)7-8-19(18)38-23/h7-8,13,15,31H,6,9-12,14H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate?
tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate has a molecular weight of 582.71 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butan-2-yl-N-[3-oxo-3-[[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 145202104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).