[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate

C20H20N4O3S — CID 175191411

IUPAC[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C20H20N4O3S/c1-12(2)17(27-19(21)26)18(25)24-20-23-16(11-28-20)15-5-3-4-14(10-15)13-6-8-22-9-7-13/h3-12,17H,1-2H3,(H2,21,26)(H,23,24,25)
InChIKeyGEQBOXZJCISJSY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.93
Rot. Bonds6

About [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate

[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate (PubChem CID 175191411) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
PubChem CID175191411
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
SMILESCC(C)C(OC(N)=O)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C20H20N4O3S/c1-12(2)17(27-19(21)26)18(25)24-20-23-16(11-28-20)15-5-3-4-14(10-15)13-6-8-22-9-7-13/h3-12,17H,1-2H3,(H2,21,26)(H,23,24,25)
InChIKeyGEQBOXZJCISJSY-UHFFFAOYSA-N
XLogP3.93
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
CID 175364935
2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 155026660
(2S)-2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 154668589
[4,4-dimethyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamic acid
CID 155026568
1-methyl-N-[1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
CID 154667976
2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 4800922
1-methyl-N-[4-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]pyrrole-3-carboxamide
CID 155036882
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
CID 154668536
CID 154669490
CID 154669490
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 19196276

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?
The IUPAC name of [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate (CID 175191411) is [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate.
What is the SMILES notation for [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?
The canonical SMILES for [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate is CC(C)C(OC(N)=O)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?
The InChIKey is GEQBOXZJCISJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12(2)17(27-19(21)26)18(25)24-20-23-16(11-28-20)15-5-3-4-14(10-15)13-6-8-22-9-7-13/h3-12,17H,1-2H3,(H2,21,26)(H,23,24,25).
What are the key properties of [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?
[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate has a molecular weight of 396.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate is sourced from PubChem (CID 175191411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).