2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

C17H18N4O2S2 — CID 145326811

IUPAC2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CC2CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C17H18N4O2S2/c1-11-15(16(22)20-25(2)23)19-17(24-11)21(10-13-3-4-13)14-7-5-12(9-18)6-8-14/h5-8,13H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyANKCPIDBDBRQPZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.89
Rot. Bonds6

About 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (PubChem CID 145326811) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
PubChem CID145326811
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CC2CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C17H18N4O2S2/c1-11-15(16(22)20-25(2)23)19-17(24-11)21(10-13-3-4-13)14-7-5-12(9-18)6-8-14/h5-8,13H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyANKCPIDBDBRQPZ-UHFFFAOYSA-N
XLogP2.89
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027844
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
CID 145326577
2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236341
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235771
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062
2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326690
2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235781

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (CID 145326811) is 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CC2CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O.
What is the InChIKey of 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The InChIKey is ANKCPIDBDBRQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-11-15(16(22)20-25(2)23)19-17(24-11)21(10-13-3-4-13)14-7-5-12(9-18)6-8-14/h5-8,13H,3-4,10H2,1-2H3,(H,20,22).
What are the key properties of 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).