1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide

C36H37F3N8O3S — CID 59416134

IUPAC1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C36H37F3N8O3S/c1-3-40-35(50)44-31-18-26(34-43-30(22-51-34)36(37,38)39)27(19-42-31)24-9-10-25-29(17-24)47(20-23-7-5-4-6-8-23)21-28(32(25)48)33(49)41-11-12-46-15-13-45(2)14-16-46/h4-10,17-19,21-22H,3,11-16,20H2,1-2H3,(H,41,49)(H2,40,42,44,50)
InChIKeyKCIRDJNQRZDSPD-UHFFFAOYSA-N
MW718.81 g/mol
LogP5.37
Rot. Bonds10

About 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide

1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide (PubChem CID 59416134) has the molecular formula C36H37F3N8O3S and a molecular weight of 718.81 g/mol. Its IUPAC name is 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide
PubChem CID59416134
Molecular FormulaC36H37F3N8O3S
Molecular Weight718.81 g/mol
Exact Mass718.27
IUPAC Name1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4ccccc4)c3c2)cn1
InChIInChI=1S/C36H37F3N8O3S/c1-3-40-35(50)44-31-18-26(34-43-30(22-51-34)36(37,38)39)27(19-42-31)24-9-10-25-29(17-24)47(20-23-7-5-4-6-8-23)21-28(32(25)48)33(49)41-11-12-46-15-13-45(2)14-16-46/h4-10,17-19,21-22H,3,11-16,20H2,1-2H3,(H,41,49)(H2,40,42,44,50)
InChIKeyKCIRDJNQRZDSPD-UHFFFAOYSA-N
XLogP5.37
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide (CID 59416134) is 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4ccccc4)c3c2)cn1.
What is the InChIKey of 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is KCIRDJNQRZDSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3S/c1-3-40-35(50)44-31-18-26(34-43-30(22-51-34)36(37,38)39)27(19-42-31)24-9-10-25-29(17-24)47(20-23-7-5-4-6-8-23)21-28(32(25)48)33(49)41-11-12-46-15-13-45(2)14-16-46/h4-10,17-19,21-22H,3,11-16,20H2,1-2H3,(H,41,49)(H2,40,42,44,50).
What are the key properties of 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide?
1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 718.81 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59416134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).