formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole

C13H18N4O2S — CID 155971731

IUPACformic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole
SMILESCN1CCC(Cn2ccnc2-c2nccs2)C1.O=CO
InChIInChI=1S/C12H16N4S.CH2O2/c1-15-5-2-10(8-15)9-16-6-3-13-11(16)12-14-4-7-17-12;2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3;1H,(H,2,3)
InChIKeyBVLVZYPPAUBVMW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.66
Rot. Bonds3

About formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole

formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole (PubChem CID 155971731) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Nameformic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole
PubChem CID155971731
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameformic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole
SMILESCN1CCC(Cn2ccnc2-c2nccs2)C1.O=CO
InChIInChI=1S/C12H16N4S.CH2O2/c1-15-5-2-10(8-15)9-16-6-3-13-11(16)12-14-4-7-17-12;2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3;1H,(H,2,3)
InChIKeyBVLVZYPPAUBVMW-UHFFFAOYSA-N
XLogP1.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-1-[(1-methylpyrrolidin-3-yl)methyl]imidazole
CID 155911076
1-[(1-methylpyrrolidin-3-yl)methyl]-N-prop-2-enylimidazol-2-amine
CID 106563055
6-methyl-5-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]quinoline
CID 56870582
1-[(1-methylpyrrolidin-3-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106563035
1-[2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl]imidazolidin-2-one
CID 155915665
N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
CID 95555822
N-benzyl-5-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
CID 95555823
5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid
CID 154908704
(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
CID 142002069
2-[5-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]furan-2-yl]benzonitrile
CID 56869573
1-(cyclobutylmethyl)-2-thiophen-2-ylimidazole
CID 115917906
2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid
CID 18941108

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole?
The IUPAC name of formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole (CID 155971731) is formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole.
What is the SMILES notation for formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole?
The canonical SMILES for formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole is CN1CCC(Cn2ccnc2-c2nccs2)C1.O=CO.
What is the InChIKey of formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole?
The InChIKey is BVLVZYPPAUBVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S.CH2O2/c1-15-5-2-10(8-15)9-16-6-3-13-11(16)12-14-4-7-17-12;2-1-3/h3-4,6-7,10H,2,5,8-9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole?
formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole has a molecular weight of 294.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 155971731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).