2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide

C25H21N5O2S — CID 167101576

IUPAC2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
SMILESC#Cc1nc(NC(=O)NC(C(=O)NC)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C25H21N5O2S/c1-3-21-28-20(14-33-21)29-24(32)30-22(23(31)27-2)17-9-7-16(8-10-17)18-5-4-6-19(13-18)25(15-26)11-12-25/h1,4-10,13-14,22H,11-12H2,2H3,(H,27,31)(H2,29,30,32)
InChIKeyYNZGSSHCPJHIJV-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide

2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide (PubChem CID 167101576) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
PubChem CID167101576
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
SMILESC#Cc1nc(NC(=O)NC(C(=O)NC)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C25H21N5O2S/c1-3-21-28-20(14-33-21)29-24(32)30-22(23(31)27-2)17-9-7-16(8-10-17)18-5-4-6-19(13-18)25(15-26)11-12-25/h1,4-10,13-14,22H,11-12H2,2H3,(H,27,31)(H2,29,30,32)
InChIKeyYNZGSSHCPJHIJV-UHFFFAOYSA-N
XLogP3.96
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 11180897
N-(2,6-dioxopiperidin-3-yl)-4-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethylcarbamoylamino]-1,3-thiazole-2-carboxamide
CID 178670594
N-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-ylcarbamoylamino]-1,3-thiazole-2-carboxamide
CID 178670738
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-N-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzamide
CID 70107478
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
CID 167101364
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101574
1-[(1R)-1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101749
1-[1-[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101794
2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methyl-2-[4-(3-propanoylphenyl)phenyl]acetamide
CID 167101827
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223104

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The IUPAC name of 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide (CID 167101576) is 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide is C#Cc1nc(NC(=O)NC(C(=O)NC)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1.
What is the InChIKey of 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The InChIKey is YNZGSSHCPJHIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-3-21-28-20(14-33-21)29-24(32)30-22(23(31)27-2)17-9-7-16(8-10-17)18-5-4-6-19(13-18)25(15-26)11-12-25/h1,4-10,13-14,22H,11-12H2,2H3,(H,27,31)(H2,29,30,32).
What are the key properties of 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide has a molecular weight of 455.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide is sourced from PubChem (CID 167101576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).