5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C14H13N3S — CID 79376403

IUPAC5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc3c(c2)CCC3)c1C#N
InChIInChI=1S/C14H13N3S/c1-9-13(8-15)14(18-17-9)16-12-6-5-10-3-2-4-11(10)7-12/h5-7,16H,2-4H2,1H3
InChIKeyMDOMPAJGPXJEAH-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.56
Rot. Bonds2

About 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79376403) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79376403
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc3c(c2)CCC3)c1C#N
InChIInChI=1S/C14H13N3S/c1-9-13(8-15)14(18-17-9)16-12-6-5-10-3-2-4-11(10)7-12/h5-7,16H,2-4H2,1H3
InChIKeyMDOMPAJGPXJEAH-UHFFFAOYSA-N
XLogP3.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375210
5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375133
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 79375777
3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
4-(2,3-dihydro-1H-inden-5-ylamino)-3-fluorobenzonitrile
CID 43657118
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 107531703
N-(4-cyano-3-methyl-1,2-thiazol-5-yl)formamide
CID 138481254

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79376403) is 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2ccc3c(c2)CCC3)c1C#N.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is MDOMPAJGPXJEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-13(8-15)14(18-17-9)16-12-6-5-10-3-2-4-11(10)7-12/h5-7,16H,2-4H2,1H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).