1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea

C15H16F3N5OS — CID 167981275

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16F3N5OS/c16-9-3-1-8(2-4-9)10-5-6-19-7-11(10)20-14(24)21-15-23-22-13(25-15)12(17)18/h1-4,10-12,19H,5-7H2,(H2,20,21,23,24)/t10-,11-/m1/s1
InChIKeyNAGRBBYZOIHQMJ-GHMZBOCLSA-N
MW371.39 g/mol
LogP2.88
Rot. Bonds4

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea (PubChem CID 167981275) has the molecular formula C15H16F3N5OS and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea
PubChem CID167981275
Molecular FormulaC15H16F3N5OS
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16F3N5OS/c16-9-3-1-8(2-4-9)10-5-6-19-7-11(10)20-14(24)21-15-23-22-13(25-15)12(17)18/h1-4,10-12,19H,5-7H2,(H2,20,21,23,24)/t10-,11-/m1/s1
InChIKeyNAGRBBYZOIHQMJ-GHMZBOCLSA-N
XLogP2.88
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea (CID 167981275) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea is O=C(Nc1nnc(C(F)F)s1)N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea?
The InChIKey is NAGRBBYZOIHQMJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16F3N5OS/c16-9-3-1-8(2-4-9)10-5-6-19-7-11(10)20-14(24)21-15-23-22-13(25-15)12(17)18/h1-4,10-12,19H,5-7H2,(H2,20,21,23,24)/t10-,11-/m1/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea has a molecular weight of 371.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]urea is sourced from PubChem (CID 167981275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).