2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole

C16H25N5S — CID 95331583

IUPAC2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCCCCc1nc(CN2CCC[C@@H](Cn3cncn3)C2)cs1
InChIInChI=1S/C16H25N5S/c1-2-3-6-16-19-15(11-22-16)10-20-7-4-5-14(8-20)9-21-13-17-12-18-21/h11-14H,2-10H2,1H3/t14-/m1/s1
InChIKeyVJJOWDJMKHPWSW-CQSZACIVSA-N
MW319.48 g/mol
LogP2.99
Rot. Bonds7

About 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole

2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 95331583) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID95331583
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCCCCc1nc(CN2CCC[C@@H](Cn3cncn3)C2)cs1
InChIInChI=1S/C16H25N5S/c1-2-3-6-16-19-15(11-22-16)10-20-7-4-5-14(8-20)9-21-13-17-12-18-21/h11-14H,2-10H2,1H3/t14-/m1/s1
InChIKeyVJJOWDJMKHPWSW-CQSZACIVSA-N
XLogP2.99
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

3-butyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313170
2-(furan-2-yl)-4-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95341610
6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 95311215
N-[(3R)-1-[(2-butyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanesulfonamide
CID 94825826
(3R)-1-[(1-butyltetrazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95309829
N-[[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 63849685
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910148
2-methyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95325530
1-[1-[(2-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 110020463
5-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313243
N-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 62545261
2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95312010

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole (CID 95331583) is 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole is CCCCc1nc(CN2CCC[C@@H](Cn3cncn3)C2)cs1.
What is the InChIKey of 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VJJOWDJMKHPWSW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N5S/c1-2-3-6-16-19-15(11-22-16)10-20-7-4-5-14(8-20)9-21-13-17-12-18-21/h11-14H,2-10H2,1H3/t14-/m1/s1.
What are the key properties of 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 319.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 95331583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).