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

C22H22ClN3O4 — CID 60511927

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H22ClN3O4/c1-13(21(27)24-16-3-5-19-20(11-16)29-12-28-19)26-8-6-14(7-9-26)22-25-17-10-15(23)2-4-18(17)30-22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,24,27)
InChIKeyPRAUABLOEAMSEP-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.42
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide (PubChem CID 60511927) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
PubChem CID60511927
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H22ClN3O4/c1-13(21(27)24-16-3-5-19-20(11-16)29-12-28-19)26-8-6-14(7-9-26)22-25-17-10-15(23)2-4-18(17)30-22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,24,27)
InChIKeyPRAUABLOEAMSEP-UHFFFAOYSA-N
XLogP4.42
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 55766507
N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 78760918
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 55766693
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 46402845
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 78900883
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55837853
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide (CID 60511927) is N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide is CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide?
The InChIKey is PRAUABLOEAMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13(21(27)24-16-3-5-19-20(11-16)29-12-28-19)26-8-6-14(7-9-26)22-25-17-10-15(23)2-4-18(17)30-22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide has a molecular weight of 427.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 60511927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).