N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide

C22H19FN4O2S — CID 78892937

IUPACN-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1
InChIInChI=1S/C22H19FN4O2S/c1-3-15-5-4-6-17(9-15)26-20(28)13-24-21(29)27-22-25-12-18(30-22)10-16-8-7-14(2)19(23)11-16/h1,4-9,11-12H,10,13H2,2H3,(H,26,28)(H2,24,25,27,29)
InChIKeyUYHAYHXOZATHSC-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.92
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide

N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide (PubChem CID 78892937) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
PubChem CID78892937
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1
InChIInChI=1S/C22H19FN4O2S/c1-3-15-5-4-6-17(9-15)26-20(28)13-24-21(29)27-22-25-12-18(30-22)10-16-8-7-14(2)19(23)11-16/h1,4-9,11-12H,10,13H2,2H3,(H,26,28)(H2,24,25,27,29)
InChIKeyUYHAYHXOZATHSC-UHFFFAOYSA-N
XLogP3.92
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55852838
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 99819299
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 37149125
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 112825226
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47026420
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide (CID 78892937) is N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide is C#Cc1cccc(NC(=O)CNC(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide?
The InChIKey is UYHAYHXOZATHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-3-15-5-4-6-17(9-15)26-20(28)13-24-21(29)27-22-25-12-18(30-22)10-16-8-7-14(2)19(23)11-16/h1,4-9,11-12H,10,13H2,2H3,(H,26,28)(H2,24,25,27,29).
What are the key properties of N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide?
N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide has a molecular weight of 422.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide is sourced from PubChem (CID 78892937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).