1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C27H28ClN3O4S — CID 58609961

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(C(CN2CCC(O)CC2)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H28ClN3O4S/c28-21-4-2-1-3-19(21)20(15-31-11-7-18(32)8-12-31)24-14-29-26(36-24)30-25(33)27(9-10-27)17-5-6-22-23(13-17)35-16-34-22/h1-6,13-14,18,20,32H,7-12,15-16H2,(H,29,30,33)
InChIKeyKQVYKNWJUSOMBU-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.78
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609961) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID58609961
Molecular FormulaC27H28ClN3O4S
Molecular Weight526.06 g/mol
Exact Mass525.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(C(CN2CCC(O)CC2)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H28ClN3O4S/c28-21-4-2-1-3-19(21)20(15-31-11-7-18(32)8-12-31)24-14-29-26(36-24)30-25(33)27(9-10-27)17-5-6-22-23(13-17)35-16-34-22/h1-6,13-14,18,20,32H,7-12,15-16H2,(H,29,30,33)
InChIKeyKQVYKNWJUSOMBU-UHFFFAOYSA-N
XLogP4.78
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609961) is 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc(C(CN2CCC(O)CC2)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is KQVYKNWJUSOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c28-21-4-2-1-3-19(21)20(15-31-11-7-18(32)8-12-31)24-14-29-26(36-24)30-25(33)27(9-10-27)17-5-6-22-23(13-17)35-16-34-22/h1-6,13-14,18,20,32H,7-12,15-16H2,(H,29,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 526.06 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).