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

C18H17F2N5O3S — CID 171401080

IUPAC[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C18H17F2N5O3S/c1-2-15-23-14(8-29-15)24-17(27)22-13(7-28-16(21)26)11-3-5-12(6-4-11)25-9-18(19,20)10-25/h1,3-6,8,13H,7,9-10H2,(H2,21,26)(H2,22,24,27)/t13-/m0/s1
InChIKeyDKGKNSQIJNRUCM-ZDUSSCGKSA-N
MW421.43 g/mol
LogP2.54
Rot. Bonds6

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

[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 171401080) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
PubChem CID171401080
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Name[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C18H17F2N5O3S/c1-2-15-23-14(8-29-15)24-17(27)22-13(7-28-16(21)26)11-3-5-12(6-4-11)25-9-18(19,20)10-25/h1,3-6,8,13H,7,9-10H2,(H2,21,26)(H2,22,24,27)/t13-/m0/s1
InChIKeyDKGKNSQIJNRUCM-ZDUSSCGKSA-N
XLogP2.54
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The IUPAC name of [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 171401080) is [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(N3CC(F)(F)C3)cc2)cs1.
What is the InChIKey of [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The InChIKey is DKGKNSQIJNRUCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-2-15-23-14(8-29-15)24-17(27)22-13(7-28-16(21)26)11-3-5-12(6-4-11)25-9-18(19,20)10-25/h1,3-6,8,13H,7,9-10H2,(H2,21,26)(H2,22,24,27)/t13-/m0/s1.
What are the key properties of [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 421.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 171401080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).