N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide

C25H21Cl2N3O3S — CID 10255890

IUPACN-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H21Cl2N3O3S/c26-16-5-8-22-21(13-16)30(25(33)34-22)14-23(31)29-11-9-15(10-12-29)24(32)28-20-7-6-19(27)17-3-1-2-4-18(17)20/h1-8,13,15H,9-12,14H2,(H,28,32)
InChIKeyYCSGMUUYINWGHM-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.40
Rot. Bonds4

About N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide

N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide (PubChem CID 10255890) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide
PubChem CID10255890
Molecular FormulaC25H21Cl2N3O3S
Molecular Weight514.43 g/mol
Exact Mass513.07
IUPAC NameN-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H21Cl2N3O3S/c26-16-5-8-22-21(13-16)30(25(33)34-22)14-23(31)29-11-9-15(10-12-29)24(32)28-20-7-6-19(27)17-3-1-2-4-18(17)20/h1-8,13,15H,9-12,14H2,(H,28,32)
InChIKeyYCSGMUUYINWGHM-UHFFFAOYSA-N
XLogP5.40
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide (CID 10255890) is N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide is O=C(Nc1ccc(Cl)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.
What is the InChIKey of N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is YCSGMUUYINWGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c26-16-5-8-22-21(13-16)30(25(33)34-22)14-23(31)29-11-9-15(10-12-29)24(32)28-20-7-6-19(27)17-3-1-2-4-18(17)20/h1-8,13,15H,9-12,14H2,(H,28,32).
What are the key properties of N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide?
N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloronaphthalen-1-yl)-1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 10255890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).