(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H18N6S — CID 156851112

IUPAC(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\c1cncs1)c1cc(N[C@@H]2CCCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C20H18N6S/c21-8-12-6-13-2-1-3-17(20(13)25-9-12)26-14-4-5-16(22)15(7-14)19(23)18-10-24-11-27-18/h4-7,9-11,17,23,26H,1-3,22H2/b23-19-/t17-/m1/s1
InChIKeyPKKLAARPRCXNEK-QIDKZVQTSA-N
MW374.47 g/mol
LogP3.90
Rot. Bonds4

About (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 156851112) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID156851112
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC Name(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\c1cncs1)c1cc(N[C@@H]2CCCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C20H18N6S/c21-8-12-6-13-2-1-3-17(20(13)25-9-12)26-14-4-5-16(22)15(7-14)19(23)18-10-24-11-27-18/h4-7,9-11,17,23,26H,1-3,22H2/b23-19-/t17-/m1/s1
InChIKeyPKKLAARPRCXNEK-QIDKZVQTSA-N
XLogP3.90
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850731
5-[4-amino-3-(cyclohexene-1-carboximidoyl)anilino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850980
(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850608
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
2-(1,3-thiazole-5-carboximidoyl)benzene-1,4-diamine
CID 155482379
8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851165
(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727985
8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851030
1-(4-amino-3-ethanimidoylanilino)-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728056
(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
CID 156851073
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850917

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 156851112) is (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is [H]/N=C(\c1cncs1)c1cc(N[C@@H]2CCCc3cc(C#N)cnc32)ccc1N.
What is the InChIKey of (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PKKLAARPRCXNEK-QIDKZVQTSA-N. The full InChI is InChI=1S/C20H18N6S/c21-8-12-6-13-2-1-3-17(20(13)25-9-12)26-14-4-5-16(22)15(7-14)19(23)18-10-24-11-27-18/h4-7,9-11,17,23,26H,1-3,22H2/b23-19-/t17-/m1/s1.
What are the key properties of (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 374.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 156851112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).