(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C14H16FN3OS2 — CID 41279333

IUPAC(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(C)Nc1nnc(S[C@@H](C)C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H16FN3OS2/c1-8(2)16-13-17-18-14(21-13)20-9(3)12(19)10-4-6-11(15)7-5-10/h4-9H,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyYRROVTPPTHNILO-VIFPVBQESA-N
MW325.43 g/mol
LogP3.86
Rot. Bonds6

About (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 41279333) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID41279333
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC Name(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(C)Nc1nnc(S[C@@H](C)C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H16FN3OS2/c1-8(2)16-13-17-18-14(21-13)20-9(3)12(19)10-4-6-11(15)7-5-10/h4-9H,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyYRROVTPPTHNILO-VIFPVBQESA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
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CID 2501781
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7999860
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 18101328
(2R)-1-(4-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7797648

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 41279333) is (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC(C)Nc1nnc(S[C@@H](C)C(=O)c2ccc(F)cc2)s1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is YRROVTPPTHNILO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-8(2)16-13-17-18-14(21-13)20-9(3)12(19)10-4-6-11(15)7-5-10/h4-9H,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 325.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 41279333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).