1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea

C21H18F2N4OS — CID 69049216

IUPAC1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccccc1-c1nccs1)NC1[C@H]2CN(c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C21H18F2N4OS/c22-12-5-6-18(16(23)9-12)27-10-14-15(11-27)19(14)26-21(28)25-17-4-2-1-3-13(17)20-24-7-8-29-20/h1-9,14-15,19H,10-11H2,(H2,25,26,28)/t14-,15+,19?
InChIKeyBHIBATIZABVDOC-RTHVDDQRSA-N
MW412.47 g/mol
LogP4.34
Rot. Bonds4

About 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea

1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea (PubChem CID 69049216) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea
PubChem CID69049216
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccccc1-c1nccs1)NC1[C@H]2CN(c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C21H18F2N4OS/c22-12-5-6-18(16(23)9-12)27-10-14-15(11-27)19(14)26-21(28)25-17-4-2-1-3-13(17)20-24-7-8-29-20/h1-9,14-15,19H,10-11H2,(H2,25,26,28)/t14-,15+,19?
InChIKeyBHIBATIZABVDOC-RTHVDDQRSA-N
XLogP4.34
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea (CID 69049216) is 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea is O=C(Nc1ccccc1-c1nccs1)NC1[C@H]2CN(c3ccc(F)cc3F)C[C@@H]12.
What is the InChIKey of 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is BHIBATIZABVDOC-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c22-12-5-6-18(16(23)9-12)27-10-14-15(11-27)19(14)26-21(28)25-17-4-2-1-3-13(17)20-24-7-8-29-20/h1-9,14-15,19H,10-11H2,(H2,25,26,28)/t14-,15+,19?.
What are the key properties of 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea?
1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 412.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 69049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).