N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide

C21H24N2O2S2 — CID 42682538

IUPACN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3
InChIKeyMNWOJFRWOUTCQM-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.39
Rot. Bonds8

About N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide

N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 42682538) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID42682538
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3
InChIKeyMNWOJFRWOUTCQM-UHFFFAOYSA-N
XLogP5.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide (CID 42682538) is N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide is Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccs3)cs2)cc1.
What is the InChIKey of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is MNWOJFRWOUTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 42682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).