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

C21H23N5O3S — CID 175364935

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

[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate (PubChem CID 175364935) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
• PubChem CID: 175364935
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
• SMILES: CN(C)CCC(OC(N)=O)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
• InChI: InChI=1S/C21H23N5O3S/c1-26(2)11-8-18(29-20(22)28)19(27)25-21-24-17(13-30-21)16-5-3-4-15(12-16)14-6-9-23-10-7-14/h3-7,9-10,12-13,18H,8,11H2,1-2H3,(H2,22,28)(H,24,25,27)
• InChIKey: RHHKSTWFJCYPKH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?

The IUPAC name of [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate (CID 175364935) is [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate.

What is the SMILES notation for [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?

The canonical SMILES for [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate is CN(C)CCC(OC(N)=O)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.

What is the InChIKey of [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?

The InChIKey is RHHKSTWFJCYPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-26(2)11-8-18(29-20(22)28)19(27)25-21-24-17(13-30-21)16-5-3-4-15(12-16)14-6-9-23-10-7-14/h3-7,9-10,12-13,18H,8,11H2,1-2H3,(H2,22,28)(H,24,25,27).

What are the key properties of [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate?

[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate has a molecular weight of 425.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate is sourced from PubChem (CID 175364935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).