(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

C18H11N5S — CID 867906

IUPAC(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccncc1)Sc1ccccc12
InChIInChI=1S/C18H11N5S/c19-9-12-16(11-5-7-22-8-6-11)13(10-20)18-23(17(12)21)14-3-1-2-4-15(14)24-18/h1-8,16H,21H2/t16-/m0/s1
InChIKeyGCBPOXINTSMXFN-INIZCTEOSA-N
MW329.39 g/mol
LogP3.22
Rot. Bonds1

About (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (PubChem CID 867906) has the molecular formula C18H11N5S and a molecular weight of 329.39 g/mol. Its IUPAC name is (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
PubChem CID867906
Molecular FormulaC18H11N5S
Molecular Weight329.39 g/mol
Exact Mass329.07
IUPAC Name(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccncc1)Sc1ccccc12
InChIInChI=1S/C18H11N5S/c19-9-12-16(11-5-7-22-8-6-11)13(10-20)18-23(17(12)21)14-3-1-2-4-15(14)24-18/h1-8,16H,21H2/t16-/m0/s1
InChIKeyGCBPOXINTSMXFN-INIZCTEOSA-N
XLogP3.22
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile with MolForge

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Related Compounds

1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 3967590
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 41177768
(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 7347031
9-amino-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 5301314
(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
CID 136815858
methyl 9-amino-6-cyano-11-oxo-7-phenyl-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273350
5-amino-7-phenyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 609128
(8R)-6-amino-8-phenyl-2,3,4,8-tetrahydropyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 7165236
6-amino-2,8-bis(4-hydroxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 23966095
(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 911388
ethyl 9-amino-6-cyano-7-(4-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273371
4-[2-(2-phenothiazin-10-ylphenyl)phenyl]pyridine-3-carbonitrile
CID 146543457

Frequently Asked Questions

What is the IUPAC name of (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The IUPAC name of (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (CID 867906) is (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.
What is the SMILES notation for (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The canonical SMILES for (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is N#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccncc1)Sc1ccccc12.
What is the InChIKey of (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The InChIKey is GCBPOXINTSMXFN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H11N5S/c19-9-12-16(11-5-7-22-8-6-11)13(10-20)18-23(17(12)21)14-3-1-2-4-15(14)24-18/h1-8,16H,21H2/t16-/m0/s1.
What are the key properties of (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile has a molecular weight of 329.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is sourced from PubChem (CID 867906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).