tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate

C20H28N4O3S — CID 90398890

IUPACtert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)27-19(26)23-8-4-13-6-10-24(11-7-13)18-16-14(5-9-22-18)12-15(28-16)17(21)25/h5,9,12-13H,4,6-8,10-11H2,1-3H3,(H2,21,25)(H,23,26)
InChIKeyJEUJCCGZIDBATC-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate (PubChem CID 90398890) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate
PubChem CID90398890
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)27-19(26)23-8-4-13-6-10-24(11-7-13)18-16-14(5-9-22-18)12-15(28-16)17(21)25/h5,9,12-13H,4,6-8,10-11H2,1-3H3,(H2,21,25)(H,23,26)
InChIKeyJEUJCCGZIDBATC-UHFFFAOYSA-N
XLogP3.53
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate (CID 90398890) is tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate?
The InChIKey is JEUJCCGZIDBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,3)27-19(26)23-8-4-13-6-10-24(11-7-13)18-16-14(5-9-22-18)12-15(28-16)17(21)25/h5,9,12-13H,4,6-8,10-11H2,1-3H3,(H2,21,25)(H,23,26).
What are the key properties of tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate has a molecular weight of 404.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 90398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).