[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate

C24H20N6O3S — CID 171401026

IUPAC[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
SMILES[C-]#[N+]C1(c2cccc(-c3ccc([C@H](COC(N)=O)NC(=O)Nc4csc(C#C)n4)nc3)c2)CC1
InChIInChI=1S/C24H20N6O3S/c1-3-21-29-20(14-34-21)30-23(32)28-19(13-33-22(25)31)18-8-7-16(12-27-18)15-5-4-6-17(11-15)24(26-2)9-10-24/h1,4-8,11-12,14,19H,9-10,13H2,(H2,25,31)(H2,28,30,32)/t19-/m0/s1
InChIKeyUTYXPJIJIDGXCL-IBGZPJMESA-N
MW472.53 g/mol
LogP4.05
Rot. Bonds7

About [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate (PubChem CID 171401026) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
PubChem CID171401026
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
SMILES[C-]#[N+]C1(c2cccc(-c3ccc([C@H](COC(N)=O)NC(=O)Nc4csc(C#C)n4)nc3)c2)CC1
InChIInChI=1S/C24H20N6O3S/c1-3-21-29-20(14-34-21)30-23(32)28-19(13-33-22(25)31)18-8-7-16(12-27-18)15-5-4-6-17(11-15)24(26-2)9-10-24/h1,4-8,11-12,14,19H,9-10,13H2,(H2,25,31)(H2,28,30,32)/t19-/m0/s1
InChIKeyUTYXPJIJIDGXCL-IBGZPJMESA-N
XLogP4.05
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
1-[1-[2-(1-cyanocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604051
[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
CID 171401096
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-morpholin-4-ylphenyl)ethyl]urea
CID 175604064
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate (CID 171401026) is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate is [C-]#[N+]C1(c2cccc(-c3ccc([C@H](COC(N)=O)NC(=O)Nc4csc(C#C)n4)nc3)c2)CC1.
What is the InChIKey of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The InChIKey is UTYXPJIJIDGXCL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-3-21-29-20(14-34-21)30-23(32)28-19(13-33-22(25)31)18-8-7-16(12-27-18)15-5-4-6-17(11-15)24(26-2)9-10-24/h1,4-8,11-12,14,19H,9-10,13H2,(H2,25,31)(H2,28,30,32)/t19-/m0/s1.
What are the key properties of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate has a molecular weight of 472.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate is sourced from PubChem (CID 171401026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).