N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide

C18H21N3O2S — CID 11702917

IUPACN-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)NC(C)C#Cc1cnc(Oc2ccc(NC(C)C)cc2)s1
InChIInChI=1S/C18H21N3O2S/c1-12(2)20-15-6-8-16(9-7-15)23-18-19-11-17(24-18)10-5-13(3)21-14(4)22/h6-9,11-13,20H,1-4H3,(H,21,22)
InChIKeyKJNSCOGWEATUMZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.63
Rot. Bonds5

About N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide

N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide (PubChem CID 11702917) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide
PubChem CID11702917
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)NC(C)C#Cc1cnc(Oc2ccc(NC(C)C)cc2)s1
InChIInChI=1S/C18H21N3O2S/c1-12(2)20-15-6-8-16(9-7-15)23-18-19-11-17(24-18)10-5-13(3)21-14(4)22/h6-9,11-13,20H,1-4H3,(H,21,22)
InChIKeyKJNSCOGWEATUMZ-UHFFFAOYSA-N
XLogP3.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide (CID 11702917) is N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide is CC(=O)NC(C)C#Cc1cnc(Oc2ccc(NC(C)C)cc2)s1.
What is the InChIKey of N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide?
The InChIKey is KJNSCOGWEATUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(2)20-15-6-8-16(9-7-15)23-18-19-11-17(24-18)10-5-13(3)21-14(4)22/h6-9,11-13,20H,1-4H3,(H,21,22).
What are the key properties of N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide?
N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]but-3-yn-2-yl]acetamide is sourced from PubChem (CID 11702917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).