2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid

C20H27BrN4O3S — CID 90389295

IUPAC2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1)C(=O)O
InChIInChI=1S/C20H27BrN4O3S/c1-20(2,3)25(19(27)28)9-6-12-4-7-24(8-5-12)18-16-13(14(21)11-23-18)10-15(29-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,27,28)
InChIKeyXGENQTVJEQCLMR-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.54
Rot. Bonds5

About 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid

2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid (PubChem CID 90389295) has the molecular formula C20H27BrN4O3S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid
PubChem CID90389295
Molecular FormulaC20H27BrN4O3S
Molecular Weight483.43 g/mol
Exact Mass482.10
IUPAC Name2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1)C(=O)O
InChIInChI=1S/C20H27BrN4O3S/c1-20(2,3)25(19(27)28)9-6-12-4-7-24(8-5-12)18-16-13(14(21)11-23-18)10-15(29-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,27,28)
InChIKeyXGENQTVJEQCLMR-UHFFFAOYSA-N
XLogP4.54
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 52948643
CID 52948643
CID 71654989
CID 71654989
CID 166310254
CID 166310254
CID 69008921
CID 69008921
CID 76852960
CID 76852960
CID 86635628
CID 86635628
CID 90389234
CID 90389234
CID 90389243
CID 90389243
CID 90389273
CID 90389273
CID 90389275
CID 90389275
CID 90389331
CID 90389331
CID 90391015
CID 90391015

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid (CID 90389295) is 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCC1CCN(c2ncc(Br)c3cc(C(N)=O)sc23)CC1)C(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is XGENQTVJEQCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3S/c1-20(2,3)25(19(27)28)9-6-12-4-7-24(8-5-12)18-16-13(14(21)11-23-18)10-15(29-16)17(22)26/h10-12H,4-9H2,1-3H3,(H2,22,26)(H,27,28).
What are the key properties of 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid?
2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 483.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 90389295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).