2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

C19H31FN4O2S — CID 175881988

IUPAC2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCC(F)CCOCC1CCCN(C2CCN(c3ncc(C(N)=O)s3)CC2)C1
InChIInChI=1S/C19H31FN4O2S/c1-14(20)6-10-26-13-15-3-2-7-24(12-15)16-4-8-23(9-5-16)19-22-11-17(27-19)18(21)25/h11,14-16H,2-10,12-13H2,1H3,(H2,21,25)
InChIKeyBYVQUSQDIHNJIO-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.69
Rot. Bonds8

About 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 175881988) has the molecular formula C19H31FN4O2S and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID175881988
Molecular FormulaC19H31FN4O2S
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCC(F)CCOCC1CCCN(C2CCN(c3ncc(C(N)=O)s3)CC2)C1
InChIInChI=1S/C19H31FN4O2S/c1-14(20)6-10-26-13-15-3-2-7-24(12-15)16-4-8-23(9-5-16)19-22-11-17(27-19)18(21)25/h11,14-16H,2-10,12-13H2,1H3,(H2,21,25)
InChIKeyBYVQUSQDIHNJIO-UHFFFAOYSA-N
XLogP2.69
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 175881988) is 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is CC(F)CCOCC1CCCN(C2CCN(c3ncc(C(N)=O)s3)CC2)C1.
What is the InChIKey of 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is BYVQUSQDIHNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2S/c1-14(20)6-10-26-13-15-3-2-7-24(12-15)16-4-8-23(9-5-16)19-22-11-17(27-19)18(21)25/h11,14-16H,2-10,12-13H2,1H3,(H2,21,25).
What are the key properties of 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-fluorobutoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175881988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).