4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile

C18H21N3S — CID 169260153

IUPAC4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile
SMILESCc1nc(CCCc2ccc(C#N)cc2)sc1N1CCCC1
InChIInChI=1S/C18H21N3S/c1-14-18(21-11-2-3-12-21)22-17(20-14)6-4-5-15-7-9-16(13-19)10-8-15/h7-10H,2-6,11-12H2,1H3
InChIKeyMJBTXRCLLUKSIZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.10
Rot. Bonds5

About 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile

4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile (PubChem CID 169260153) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile
PubChem CID169260153
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile
SMILESCc1nc(CCCc2ccc(C#N)cc2)sc1N1CCCC1
InChIInChI=1S/C18H21N3S/c1-14-18(21-11-2-3-12-21)22-17(20-14)6-4-5-15-7-9-16(13-19)10-8-15/h7-10H,2-6,11-12H2,1H3
InChIKeyMJBTXRCLLUKSIZ-UHFFFAOYSA-N
XLogP4.10
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile?
The IUPAC name of 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile (CID 169260153) is 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile?
The canonical SMILES for 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile is Cc1nc(CCCc2ccc(C#N)cc2)sc1N1CCCC1.
What is the InChIKey of 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile?
The InChIKey is MJBTXRCLLUKSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-18(21-11-2-3-12-21)22-17(20-14)6-4-5-15-7-9-16(13-19)10-8-15/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile?
4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile has a molecular weight of 311.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile is sourced from PubChem (CID 169260153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).