7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

C27H23Cl2FN4O3S — CID 161410871

About 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 161410871) has the molecular formula C27H23Cl2FN4O3S and a molecular weight of 573.48 g/mol. Its IUPAC name is 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• PubChem CID: 161410871
• Molecular Formula: C27H23Cl2FN4O3S
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.09
• IUPAC Name: 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• SMILES: O=C(CC1CCN(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1)c1nc2cc(Cl)ccc2s1
• InChI: InChI=1S/C27H23Cl2FN4O3S/c28-15-1-4-24-21(10-15)31-27(38-24)23(35)9-14-5-7-33(8-6-14)32-26(37)18-13-34(16-2-3-16)22-12-19(29)20(30)11-17(22)25(18)36/h1,4,10-14,16H,2-3,5-9H2,(H,32,37)
• InChIKey: VVLHYSZPTZIWFJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (CID 161410871) is 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is O=C(CC1CCN(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1)c1nc2cc(Cl)ccc2s1.

What is the InChIKey of 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The InChIKey is VVLHYSZPTZIWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN4O3S/c28-15-1-4-24-21(10-15)31-27(38-24)23(35)9-14-5-7-33(8-6-14)32-26(37)18-13-34(16-2-3-16)22-12-19(29)20(30)11-17(22)25(18)36/h1,4,10-14,16H,2-3,5-9H2,(H,32,37).

What are the key properties of 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 573.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[2-(5-chloro-1,3-benzothiazol-2-yl)-2-oxoethyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 161410871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).