N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H18F3N5OS — CID 169107300

IUPACN-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCNc1nc(C)cc(C(F)(F)F)c1C#N.CN(C=O)c1nc2ccccc2s1
InChIInChI=1S/C10H10F3N3.C9H8N2OS/c1-3-15-9-7(5-14)8(10(11,12)13)4-6(2)16-9;1-11(6-12)9-10-7-4-2-3-5-8(7)13-9/h4H,3H2,1-2H3,(H,15,16);2-6H,1H3
InChIKeyBSKYXSKVZKMARD-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.60
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 169107300) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID169107300
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCNc1nc(C)cc(C(F)(F)F)c1C#N.CN(C=O)c1nc2ccccc2s1
InChIInChI=1S/C10H10F3N3.C9H8N2OS/c1-3-15-9-7(5-14)8(10(11,12)13)4-6(2)16-9;1-11(6-12)9-10-7-4-2-3-5-8(7)13-9/h4H,3H2,1-2H3,(H,15,16);2-6H,1H3
InChIKeyBSKYXSKVZKMARD-UHFFFAOYSA-N
XLogP4.60
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]acetamide
CID 169107325
N-(1,3-benzothiazol-2-yl)-N-(methylamino)formamide
CID 54033905
6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
CID 174781369
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 41481217
N'-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyridine-4-carbohydrazide
CID 10567756
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162577106
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
CID 7063940
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 169107300) is N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCNc1nc(C)cc(C(F)(F)F)c1C#N.CN(C=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is BSKYXSKVZKMARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3.C9H8N2OS/c1-3-15-9-7(5-14)8(10(11,12)13)4-6(2)16-9;1-11(6-12)9-10-7-4-2-3-5-8(7)13-9/h4H,3H2,1-2H3,(H,15,16);2-6H,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 421.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-methylformamide;2-(ethylamino)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 169107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).