2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile

C16H16N4S — CID 86855972

IUPAC2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile
SMILESCc1nc(CN(C)Cc2cn3ccccc3c2C#N)cs1
InChIInChI=1S/C16H16N4S/c1-12-18-14(11-21-12)10-19(2)8-13-9-20-6-4-3-5-16(20)15(13)7-17/h3-6,9,11H,8,10H2,1-2H3
InChIKeyGDIQAISOBHSWIP-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.21
Rot. Bonds4

About 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile

2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile (PubChem CID 86855972) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile
PubChem CID86855972
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile
SMILESCc1nc(CN(C)Cc2cn3ccccc3c2C#N)cs1
InChIInChI=1S/C16H16N4S/c1-12-18-14(11-21-12)10-19(2)8-13-9-20-6-4-3-5-16(20)15(13)7-17/h3-6,9,11H,8,10H2,1-2H3
InChIKeyGDIQAISOBHSWIP-UHFFFAOYSA-N
XLogP3.21
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile (CID 86855972) is 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile is Cc1nc(CN(C)Cc2cn3ccccc3c2C#N)cs1.
What is the InChIKey of 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile?
The InChIKey is GDIQAISOBHSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-12-18-14(11-21-12)10-19(2)8-13-9-20-6-4-3-5-16(20)15(13)7-17/h3-6,9,11H,8,10H2,1-2H3.
What are the key properties of 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile?
2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 86855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).