N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide

C16H16F3N5O3S2 — CID 156525458

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ncc(-c2nnc(C(F)F)o2)s1)c1cncc([C@@H](C)F)c1
InChIInChI=1S/C16H16F3N5O3S2/c1-3-29(25,26)24(11-4-10(9(2)17)5-20-6-11)8-13-21-7-12(28-13)15-22-23-16(27-15)14(18)19/h4-7,9,14H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyUCJVEFMQXJNXAX-SECBINFHSA-N
MW447.46 g/mol
LogP3.91
Rot. Bonds8

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide (PubChem CID 156525458) has the molecular formula C16H16F3N5O3S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide
PubChem CID156525458
Molecular FormulaC16H16F3N5O3S2
Molecular Weight447.46 g/mol
Exact Mass447.06
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ncc(-c2nnc(C(F)F)o2)s1)c1cncc([C@@H](C)F)c1
InChIInChI=1S/C16H16F3N5O3S2/c1-3-29(25,26)24(11-4-10(9(2)17)5-20-6-11)8-13-21-7-12(28-13)15-22-23-16(27-15)14(18)19/h4-7,9,14H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyUCJVEFMQXJNXAX-SECBINFHSA-N
XLogP3.91
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide (CID 156525458) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ncc(-c2nnc(C(F)F)o2)s1)c1cncc([C@@H](C)F)c1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide?
The InChIKey is UCJVEFMQXJNXAX-SECBINFHSA-N. The full InChI is InChI=1S/C16H16F3N5O3S2/c1-3-29(25,26)24(11-4-10(9(2)17)5-20-6-11)8-13-21-7-12(28-13)15-22-23-16(27-15)14(18)19/h4-7,9,14H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide has a molecular weight of 447.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-[(1R)-1-fluoroethyl]-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 156525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).