(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide

C24H22N4O3S — CID 169223185

IUPAC(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1
InChIInChI=1S/C24H22N4O3S/c1-4-19(29)18-8-6-7-17(13-18)15-9-11-16(12-10-15)22(23(30)25-3)28-24(31)27-20-14-32-21(5-2)26-20/h2,6-14,22H,4H2,1,3H3,(H,25,30)(H2,27,28,31)/t22-/m1/s1
InChIKeyYAAPFBMYYZNILT-JOCHJYFZSA-N
MW446.53 g/mol
LogP3.99
Rot. Bonds7

About (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide

(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide (PubChem CID 169223185) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
PubChem CID169223185
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1
InChIInChI=1S/C24H22N4O3S/c1-4-19(29)18-8-6-7-17(13-18)15-9-11-16(12-10-15)22(23(30)25-3)28-24(31)27-20-14-32-21(5-2)26-20/h2,6-14,22H,4H2,1,3H3,(H,25,30)(H2,27,28,31)/t22-/m1/s1
InChIKeyYAAPFBMYYZNILT-JOCHJYFZSA-N
XLogP3.99
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
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 (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide?
The IUPAC name of (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide (CID 169223185) is (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide.
What is the SMILES notation for (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide?
The canonical SMILES for (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide is C#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1.
What is the InChIKey of (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide?
The InChIKey is YAAPFBMYYZNILT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-4-19(29)18-8-6-7-17(13-18)15-9-11-16(12-10-15)22(23(30)25-3)28-24(31)27-20-14-32-21(5-2)26-20/h2,6-14,22H,4H2,1,3H3,(H,25,30)(H2,27,28,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide?
(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide is sourced from PubChem (CID 169223185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).