1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile

C13H17N3S — CID 116886828

IUPAC1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(C2CCN(C)C2)sc1C1(C#N)CC1
InChIInChI=1S/C13H17N3S/c1-9-11(13(8-14)4-5-13)17-12(15-9)10-3-6-16(2)7-10/h10H,3-7H2,1-2H3
InChIKeyINGPHXAVBXKYLG-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.43
Rot. Bonds2

About 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile

1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 116886828) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID116886828
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nc(C2CCN(C)C2)sc1C1(C#N)CC1
InChIInChI=1S/C13H17N3S/c1-9-11(13(8-14)4-5-13)17-12(15-9)10-3-6-16(2)7-10/h10H,3-7H2,1-2H3
InChIKeyINGPHXAVBXKYLG-UHFFFAOYSA-N
XLogP2.43
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile (CID 116886828) is 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile is Cc1nc(C2CCN(C)C2)sc1C1(C#N)CC1.
What is the InChIKey of 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is INGPHXAVBXKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-11(13(8-14)4-5-13)17-12(15-9)10-3-6-16(2)7-10/h10H,3-7H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile?
1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116886828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).