N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide

C21H20N6OS — CID 154668095

IUPACN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCC(Nc1nc(-c2cccc(C#N)c2)cs1)=C1CCC1
InChIInChI=1S/C21H20N6OS/c1-27-13-23-11-19(27)20(28)24-10-17(15-5-3-6-15)25-21-26-18(12-29-21)16-7-2-4-14(8-16)9-22/h2,4,7-8,11-13H,3,5-6,10H2,1H3,(H,24,28)(H,25,26)
InChIKeyLCMVRZIHGSBCFV-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.70
Rot. Bonds6

About N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide

N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide (PubChem CID 154668095) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide
PubChem CID154668095
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCC(Nc1nc(-c2cccc(C#N)c2)cs1)=C1CCC1
InChIInChI=1S/C21H20N6OS/c1-27-13-23-11-19(27)20(28)24-10-17(15-5-3-6-15)25-21-26-18(12-29-21)16-7-2-4-14(8-16)9-22/h2,4,7-8,11-13H,3,5-6,10H2,1H3,(H,24,28)(H,25,26)
InChIKeyLCMVRZIHGSBCFV-UHFFFAOYSA-N
XLogP3.70
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154669291
N-[2-cyclobutylidene-2-[[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-methylpyrrole-3-carboxamide;ethane
CID 154669914
N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155037238
tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate
CID 166686882
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
CID 154668270
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
CID 154667700
tert-butyl N-[2-cyclobutylidene-2-[[4-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamate
CID 155037533
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158
N-[2-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide;N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide;methane
CID 158667083
3-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 7733305
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
(6R)-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 124595815

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide (CID 154668095) is N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NCC(Nc1nc(-c2cccc(C#N)c2)cs1)=C1CCC1.
What is the InChIKey of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide?
The InChIKey is LCMVRZIHGSBCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-27-13-23-11-19(27)20(28)24-10-17(15-5-3-6-15)25-21-26-18(12-29-21)16-7-2-4-14(8-16)9-22/h2,4,7-8,11-13H,3,5-6,10H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide?
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 154668095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).