5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H20ClN3O3S — CID 8893418

IUPAC5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1nc(CN2CCCCC2)cs1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H20ClN3O3S/c19-14-8-12(9-15-16(14)25-7-6-24-15)17(23)21-18-20-13(11-26-18)10-22-4-2-1-3-5-22/h8-9,11H,1-7,10H2,(H,20,21,23)
InChIKeyVTFFDFIUTFJDPG-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.81
Rot. Bonds4

About 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 8893418) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID8893418
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1nc(CN2CCCCC2)cs1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H20ClN3O3S/c19-14-8-12(9-15-16(14)25-7-6-24-15)17(23)21-18-20-13(11-26-18)10-22-4-2-1-3-5-22/h8-9,11H,1-7,10H2,(H,20,21,23)
InChIKeyVTFFDFIUTFJDPG-UHFFFAOYSA-N
XLogP3.81
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 30182915
7-chloro-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 46699201
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 17477064
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 138001675
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9169455
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781
2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 78775864
6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192774
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 30183729
2-hydroxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 134051886
4,5-dibromo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 30135053
2-(4-chlorophenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 30184342

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 8893418) is 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1nc(CN2CCCCC2)cs1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is VTFFDFIUTFJDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-14-8-12(9-15-16(14)25-7-6-24-15)17(23)21-18-20-13(11-26-18)10-22-4-2-1-3-5-22/h8-9,11H,1-7,10H2,(H,20,21,23).
What are the key properties of 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 8893418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).