(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C14H15FN4OS2 — CID 8674662

IUPAC(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN4OS2/c1-8(12(20)16-10-4-2-9(15)3-5-10)21-14-19-18-13(22-14)17-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20)(H,17,18)/t8-/m0/s1
InChIKeyBNQOEQQJJWJZHX-QMMMGPOBSA-N
MW338.43 g/mol
LogP3.37
Rot. Bonds6

About (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 8674662) has the molecular formula C14H15FN4OS2 and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID8674662
Molecular FormulaC14H15FN4OS2
Molecular Weight338.43 g/mol
Exact Mass338.07
IUPAC Name(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN4OS2/c1-8(12(20)16-10-4-2-9(15)3-5-10)21-14-19-18-13(22-14)17-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20)(H,17,18)/t8-/m0/s1
InChIKeyBNQOEQQJJWJZHX-QMMMGPOBSA-N
XLogP3.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
N-(4-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51190893
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972846
(2R)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972836
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 43029008
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 51190931
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46815098
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 86918990
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 9120528
(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2079068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 8674662) is (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is BNQOEQQJJWJZHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15FN4OS2/c1-8(12(20)16-10-4-2-9(15)3-5-10)21-14-19-18-13(22-14)17-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,16,20)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 338.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 8674662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).