(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine

C16H17FN4S — CID 153372234

IUPAC(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine
SMILES[H]/N=C(C)/C=c1/sc(-c2ccc(N3CCC(F)C3)nc2)nc1=C
InChIInChI=1S/C16H17FN4S/c1-10(18)7-14-11(2)20-16(22-14)12-3-4-15(19-8-12)21-6-5-13(17)9-21/h3-4,7-8,13,18H,2,5-6,9H2,1H3/b14-7+,18-10+
InChIKeyZUQUZTQMPLVSJF-LRRJBVATSA-N
MW316.41 g/mol
LogP1.98
Rot. Bonds3

About (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine

(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine (PubChem CID 153372234) has the molecular formula C16H17FN4S and a molecular weight of 316.41 g/mol. Its IUPAC name is (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine.

Molecular Properties

Compound Name(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine
PubChem CID153372234
Molecular FormulaC16H17FN4S
Molecular Weight316.41 g/mol
Exact Mass316.12
IUPAC Name(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine
SMILES[H]/N=C(C)/C=c1/sc(-c2ccc(N3CCC(F)C3)nc2)nc1=C
InChIInChI=1S/C16H17FN4S/c1-10(18)7-14-11(2)20-16(22-14)12-3-4-15(19-8-12)21-6-5-13(17)9-21/h3-4,7-8,13,18H,2,5-6,9H2,1H3/b14-7+,18-10+
InChIKeyZUQUZTQMPLVSJF-LRRJBVATSA-N
XLogP1.98
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(Pyrrolidin-1-yl)pyridin-3-yl]methanamine
CID 16794395
N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135689454
1-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(3-methylpyridin-2-yl)-3-phenylurea
CID 658217
3-methyl-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyridin-2-amine
CID 2968945
2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylpyridine
CID 751534
2-(Pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 2988804
2-Pyridinamine, 3-methyl-N-(1-methyl-2-pyrrolidinylidene)-
CID 9588635
5-(aminomethyl)-N,N-diethylpyridin-2-amine
CID 16772652
(6-(Pyrrolidin-1-yl)pyridin-3-yl)methanamine
CID 16776654
6-(Pyrrolidin-1-yl)nicotinimidamide
CID 24696698
6-(2-Methylpyrrolidin-1-yl)pyridine-3-carboximidamide
CID 60974035
6-(3-Methylpyrrolidin-1-yl)pyridine-3-carboximidamide
CID 61224621

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine?
The IUPAC name of (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine (CID 153372234) is (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine.
What is the SMILES notation for (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine?
The canonical SMILES for (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine is [H]/N=C(C)/C=c1/sc(-c2ccc(N3CCC(F)C3)nc2)nc1=C.
What is the InChIKey of (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine?
The InChIKey is ZUQUZTQMPLVSJF-LRRJBVATSA-N. The full InChI is InChI=1S/C16H17FN4S/c1-10(18)7-14-11(2)20-16(22-14)12-3-4-15(19-8-12)21-6-5-13(17)9-21/h3-4,7-8,13,18H,2,5-6,9H2,1H3/b14-7+,18-10+.
What are the key properties of (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine?
(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine has a molecular weight of 316.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine is sourced from PubChem (CID 153372234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).