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

C20H21FN4OS2 — CID 9221273

IUPAC(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@H](C)C(=O)NCCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H21FN4OS2/c1-13-4-3-5-17(12-13)23-19-24-25-20(28-19)27-14(2)18(26)22-11-10-15-6-8-16(21)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)(H,23,24)/t14-/m1/s1
InChIKeyDQMAWAXXLKQIHS-CQSZACIVSA-N
MW416.55 g/mol
LogP4.57
Rot. Bonds8

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

(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9221273) has the molecular formula C20H21FN4OS2 and a molecular weight of 416.55 g/mol. Its IUPAC name is (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9221273
Molecular FormulaC20H21FN4OS2
Molecular Weight416.55 g/mol
Exact Mass416.11
IUPAC Name(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@H](C)C(=O)NCCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H21FN4OS2/c1-13-4-3-5-17(12-13)23-19-24-25-20(28-19)27-14(2)18(26)22-11-10-15-6-8-16(21)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)(H,23,24)/t14-/m1/s1
InChIKeyDQMAWAXXLKQIHS-CQSZACIVSA-N
XLogP4.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3983625
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972288

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9221273) is (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1cccc(Nc2nnc(S[C@H](C)C(=O)NCCc3ccc(F)cc3)s2)c1.
What is the InChIKey of (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is DQMAWAXXLKQIHS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21FN4OS2/c1-13-4-3-5-17(12-13)23-19-24-25-20(28-19)27-14(2)18(26)22-11-10-15-6-8-16(21)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 416.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9221273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).