2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile

C10H13BrN4S — CID 79398849

IUPAC2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2nc(Br)cs2)CC1
InChIInChI=1S/C10H13BrN4S/c11-9-7-16-10(14-9)13-8-1-4-15(5-2-8)6-3-12/h7-8H,1-2,4-6H2,(H,13,14)
InChIKeyBNLAORPWUAOFPW-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.31
Rot. Bonds3

About 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile

2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile (PubChem CID 79398849) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile
PubChem CID79398849
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC Name2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2nc(Br)cs2)CC1
InChIInChI=1S/C10H13BrN4S/c11-9-7-16-10(14-9)13-8-1-4-15(5-2-8)6-3-12/h7-8H,1-2,4-6H2,(H,13,14)
InChIKeyBNLAORPWUAOFPW-UHFFFAOYSA-N
XLogP2.31
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile (CID 79398849) is 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile is N#CCN1CCC(Nc2nc(Br)cs2)CC1.
What is the InChIKey of 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile?
The InChIKey is BNLAORPWUAOFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c11-9-7-16-10(14-9)13-8-1-4-15(5-2-8)6-3-12/h7-8H,1-2,4-6H2,(H,13,14).
What are the key properties of 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile?
2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile has a molecular weight of 301.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-1,3-thiazol-2-yl)amino]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 79398849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).