1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

C19H24F2N4O2S — CID 86964375

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c(C(C)NC(=O)NC2CCN(c3ccccc3OC(F)F)C2)s1
InChIInChI=1S/C19H24F2N4O2S/c1-11-17(28-13(3)22-11)12(2)23-19(26)24-14-8-9-25(10-14)15-6-4-5-7-16(15)27-18(20)21/h4-7,12,14,18H,8-10H2,1-3H3,(H2,23,24,26)
InChIKeyLUIHVCPOQSSQTB-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.00
Rot. Bonds6

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (PubChem CID 86964375) has the molecular formula C19H24F2N4O2S and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
PubChem CID86964375
Molecular FormulaC19H24F2N4O2S
Molecular Weight410.49 g/mol
Exact Mass410.16
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c(C(C)NC(=O)NC2CCN(c3ccccc3OC(F)F)C2)s1
InChIInChI=1S/C19H24F2N4O2S/c1-11-17(28-13(3)22-11)12(2)23-19(26)24-14-8-9-25(10-14)15-6-4-5-7-16(15)27-18(20)21/h4-7,12,14,18H,8-10H2,1-3H3,(H2,23,24,26)
InChIKeyLUIHVCPOQSSQTB-UHFFFAOYSA-N
XLogP4.00
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (CID 86964375) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is Cc1nc(C)c(C(C)NC(=O)NC2CCN(c3ccccc3OC(F)F)C2)s1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The InChIKey is LUIHVCPOQSSQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2S/c1-11-17(28-13(3)22-11)12(2)23-19(26)24-14-8-9-25(10-14)15-6-4-5-7-16(15)27-18(20)21/h4-7,12,14,18H,8-10H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea has a molecular weight of 410.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is sourced from PubChem (CID 86964375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).