N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

C18H20N2O3S — CID 2547566

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCc1nc(NC(=O)C2CCCC2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3S/c1-11-16(9-12-6-7-14-15(8-12)23-10-22-14)24-18(19-11)20-17(21)13-4-2-3-5-13/h6-8,13H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyTZNDNONHEQLNCD-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.90
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (PubChem CID 2547566) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
PubChem CID2547566
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCc1nc(NC(=O)C2CCCC2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3S/c1-11-16(9-12-6-7-14-15(8-12)23-10-22-14)24-18(19-11)20-17(21)13-4-2-3-5-13/h6-8,13H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyTZNDNONHEQLNCD-UHFFFAOYSA-N
XLogP3.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (CID 2547566) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is Cc1nc(NC(=O)C2CCCC2)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The InChIKey is TZNDNONHEQLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11-16(9-12-6-7-14-15(8-12)23-10-22-14)24-18(19-11)20-17(21)13-4-2-3-5-13/h6-8,13H,2-5,9-10H2,1H3,(H,19,20,21).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 2547566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).