(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

C18H18FN5O3S3 — CID 27069345

IUPAC(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H18FN5O3S3/c1-11(16(25)22-14-3-2-4-15(9-14)30(20,26)27)28-18-24-23-17(29-18)21-10-12-5-7-13(19)8-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,25)(H2,20,26,27)/t11-/m1/s1
InChIKeyCPAAKOLVOORKMP-LLVKDONJSA-N
MW467.57 g/mol
LogP3.06
Rot. Bonds8

About (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 27069345) has the molecular formula C18H18FN5O3S3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID27069345
Molecular FormulaC18H18FN5O3S3
Molecular Weight467.57 g/mol
Exact Mass467.06
IUPAC Name(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H18FN5O3S3/c1-11(16(25)22-14-3-2-4-15(9-14)30(20,26)27)28-18-24-23-17(29-18)21-10-12-5-7-13(19)8-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,25)(H2,20,26,27)/t11-/m1/s1
InChIKeyCPAAKOLVOORKMP-LLVKDONJSA-N
XLogP3.06
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
(2R)-2-(4-fluorophenyl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 40741893
N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 46527674
(2R)-N-(3-sulfamoylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935752
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55637777
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 45355207

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (CID 27069345) is (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is CPAAKOLVOORKMP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN5O3S3/c1-11(16(25)22-14-3-2-4-15(9-14)30(20,26)27)28-18-24-23-17(29-18)21-10-12-5-7-13(19)8-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H,22,25)(H2,20,26,27)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 467.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 27069345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).