N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide

C21H22ClN3O4S — CID 163367708

IUPACN-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-30(27,28)17-4-2-3-15(11-17)20(26)23-13-14-7-9-25(10-8-14)21-24-18-12-16(22)5-6-19(18)29-21/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)
InChIKeyBVZPQTBFJYOICZ-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.53
Rot. Bonds5

About N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide

N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 163367708) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID163367708
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-30(27,28)17-4-2-3-15(11-17)20(26)23-13-14-7-9-25(10-8-14)21-24-18-12-16(22)5-6-19(18)29-21/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)
InChIKeyBVZPQTBFJYOICZ-UHFFFAOYSA-N
XLogP3.53
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 163367580
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanesulfonamide
CID 166603296
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-ethoxypyridine-4-carboxamide
CID 167081487
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzamide
CID 121109401
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
CID 155497627
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-(2-methoxyethoxy)pyridine-4-carboxamide
CID 167081505
N-[(3-aminocyclobutyl)methyl]-3-methylsulfonylbenzamide
CID 66006871
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
2-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432232

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide (CID 163367708) is N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)c1.
What is the InChIKey of N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is BVZPQTBFJYOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-30(27,28)17-4-2-3-15(11-17)20(26)23-13-14-7-9-25(10-8-14)21-24-18-12-16(22)5-6-19(18)29-21/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26).
What are the key properties of N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide?
N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 447.94 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 163367708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).