N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide

C31H30N6O3S — CID 59415831

About N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide

N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide (PubChem CID 59415831) has the molecular formula C31H30N6O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 59415831
• Molecular Formula: C31H30N6O3S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.21
• IUPAC Name: N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide
• SMILES: CCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)NCC)cn3CC)cn1
• InChI: InChI=1S/C31H30N6O3S/c1-4-32-29(39)24-17-37(6-3)26-13-12-20(14-22(26)28(24)38)23-16-34-27(36-31(40)33-5-2)15-21(23)30-35-25(18-41-30)19-10-8-7-9-11-19/h7-18H,4-6H2,1-3H3,(H,32,39)(H2,33,34,36,40)
• InChIKey: NLGAECYNEQABJS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide (CID 59415831) is N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)NCC)cn3CC)cn1.

What is the InChIKey of N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is NLGAECYNEQABJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-4-32-29(39)24-17-37(6-3)26-13-12-20(14-22(26)28(24)38)23-16-34-27(36-31(40)33-5-2)15-21(23)30-35-25(18-41-30)19-10-8-7-9-11-19/h7-18H,4-6H2,1-3H3,(H,32,39)(H2,33,34,36,40).

What are the key properties of N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59415831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).