2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H30N4O4S — CID 71620940

IUPAC2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cc1
InChIInChI=1S/C26H30N4O4S/c1-5-33-21-12-8-20(9-13-21)30-14-23(15-30)34-22-10-6-19(7-11-22)16(2)27-25(32)24-17(3)28-26(35-24)29-18(4)31/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1
InChIKeyQWTKWBKJVGEQNA-INIZCTEOSA-N
MW494.62 g/mol
LogP4.57
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 71620940) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID71620940
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cc1
InChIInChI=1S/C26H30N4O4S/c1-5-33-21-12-8-20(9-13-21)30-14-23(15-30)34-22-10-6-19(7-11-22)16(2)27-25(32)24-17(3)28-26(35-24)29-18(4)31/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1
InChIKeyQWTKWBKJVGEQNA-INIZCTEOSA-N
XLogP4.57
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 71620940) is 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cc1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QWTKWBKJVGEQNA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-33-21-12-8-20(9-13-21)30-14-23(15-30)34-22-10-6-19(7-11-22)16(2)27-25(32)24-17(3)28-26(35-24)29-18(4)31/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,32)(H,28,29,31)/t16-/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71620940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).