N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide

C17H18N2O3S — CID 126787041

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1cccc2c1OCO2)c1scnc1C1CCCC1
InChIInChI=1S/C17H18N2O3S/c20-17(16-14(19-9-23-16)11-4-1-2-5-11)18-8-12-6-3-7-13-15(12)22-10-21-13/h3,6-7,9,11H,1-2,4-5,8,10H2,(H,18,20)
InChIKeyMLYFBXURBPCTCB-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.46
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide (PubChem CID 126787041) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide
PubChem CID126787041
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1cccc2c1OCO2)c1scnc1C1CCCC1
InChIInChI=1S/C17H18N2O3S/c20-17(16-14(19-9-23-16)11-4-1-2-5-11)18-8-12-6-3-7-13-15(12)22-10-21-13/h3,6-7,9,11H,1-2,4-5,8,10H2,(H,18,20)
InChIKeyMLYFBXURBPCTCB-UHFFFAOYSA-N
XLogP3.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide (CID 126787041) is N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide is O=C(NCc1cccc2c1OCO2)c1scnc1C1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide?
The InChIKey is MLYFBXURBPCTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(16-14(19-9-23-16)11-4-1-2-5-11)18-8-12-6-3-7-13-15(12)22-10-21-13/h3,6-7,9,11H,1-2,4-5,8,10H2,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-cyclopentyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126787041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).