N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H22FN5O5S — CID 3801042

IUPACN-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cs3)CC2)nc2ccccc12
InChIInChI=1S/C26H22FN5O5S/c1-37-23-13-20(29-19-5-3-2-4-17(19)23)26(34)31-10-8-15(9-11-31)25-30-21(14-38-25)24(33)28-16-6-7-18(27)22(12-16)32(35)36/h2-7,12-15H,8-11H2,1H3,(H,28,33)
InChIKeyFRMDKLSUVJCSKC-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.02
Rot. Bonds6

About N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3801042) has the molecular formula C26H22FN5O5S and a molecular weight of 535.56 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3801042
Molecular FormulaC26H22FN5O5S
Molecular Weight535.56 g/mol
Exact Mass535.13
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cs3)CC2)nc2ccccc12
InChIInChI=1S/C26H22FN5O5S/c1-37-23-13-20(29-19-5-3-2-4-17(19)23)26(34)31-10-8-15(9-11-31)25-30-21(14-38-25)24(33)28-16-6-7-18(27)22(12-16)32(35)36/h2-7,12-15H,8-11H2,1H3,(H,28,33)
InChIKeyFRMDKLSUVJCSKC-UHFFFAOYSA-N
XLogP5.02
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3801042) is N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cs3)CC2)nc2ccccc12.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FRMDKLSUVJCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5S/c1-37-23-13-20(29-19-5-3-2-4-17(19)23)26(34)31-10-8-15(9-11-31)25-30-21(14-38-25)24(33)28-16-6-7-18(27)22(12-16)32(35)36/h2-7,12-15H,8-11H2,1H3,(H,28,33).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3801042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).