2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H18N4S — CID 63838332

IUPAC2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ncsc1CN(C)c1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H18N4S/c1-11-15(21-10-18-11)9-20(2)16-13(8-17)7-12-5-3-4-6-14(12)19-16/h7,10H,3-6,9H2,1-2H3
InChIKeyYSTSHXYPUDZACU-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.23
Rot. Bonds3

About 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 63838332) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID63838332
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ncsc1CN(C)c1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H18N4S/c1-11-15(21-10-18-11)9-20(2)16-13(8-17)7-12-5-3-4-6-14(12)19-16/h7,10H,3-6,9H2,1-2H3
InChIKeyYSTSHXYPUDZACU-UHFFFAOYSA-N
XLogP3.23
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 63838332) is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ncsc1CN(C)c1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YSTSHXYPUDZACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-15(21-10-18-11)9-20(2)16-13(8-17)7-12-5-3-4-6-14(12)19-16/h7,10H,3-6,9H2,1-2H3.
What are the key properties of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 63838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).