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

C24H19N5O2S — CID 169223104

IUPAC(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C24H19N5O2S/c1-2-20-27-19(13-32-20)28-23(31)29-21(22(26)30)16-8-6-15(7-9-16)17-4-3-5-18(12-17)24(14-25)10-11-24/h1,3-9,12-13,21H,10-11H2,(H2,26,30)(H2,28,29,31)/t21-/m1/s1
InChIKeyNTMFYCSHYJYZFY-OAQYLSRUSA-N
MW441.52 g/mol
LogP3.69
Rot. Bonds6

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

(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide (PubChem CID 169223104) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide.

Molecular Properties

Compound Name(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
PubChem CID169223104
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C24H19N5O2S/c1-2-20-27-19(13-32-20)28-23(31)29-21(22(26)30)16-8-6-15(7-9-16)17-4-3-5-18(12-17)24(14-25)10-11-24/h1,3-9,12-13,21H,10-11H2,(H2,26,30)(H2,28,29,31)/t21-/m1/s1
InChIKeyNTMFYCSHYJYZFY-OAQYLSRUSA-N
XLogP3.69
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.69
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

N-(2,6-dioxopiperidin-3-yl)-4-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethylcarbamoylamino]-1,3-thiazole-2-carboxamide
CID 178670594
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
2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101576
[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101600
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-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 169223135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The IUPAC name of (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide (CID 169223104) is (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide.
What is the SMILES notation for (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The canonical SMILES for (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide is C#Cc1nc(NC(=O)N[C@@H](C(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1.
What is the InChIKey of (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
The InChIKey is NTMFYCSHYJYZFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-2-20-27-19(13-32-20)28-23(31)29-21(22(26)30)16-8-6-15(7-9-16)17-4-3-5-18(12-17)24(14-25)10-11-24/h1,3-9,12-13,21H,10-11H2,(H2,26,30)(H2,28,29,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide?
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide has a molecular weight of 441.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide is sourced from PubChem (CID 169223104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).