(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C16H16F3N3O2S2 — CID 99807700

IUPAC(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)Oc1nnc(S[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)s1
InChIInChI=1S/C16H16F3N3O2S2/c1-9(2)24-14-20-21-15(26-14)25-12-7-8-22(13(12)23)11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyGQVTTXNAPHRKRF-LBPRGKRZSA-N
MW403.45 g/mol
LogP4.24
Rot. Bonds5

About (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 99807700) has the molecular formula C16H16F3N3O2S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID99807700
Molecular FormulaC16H16F3N3O2S2
Molecular Weight403.45 g/mol
Exact Mass403.06
IUPAC Name(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)Oc1nnc(S[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)s1
InChIInChI=1S/C16H16F3N3O2S2/c1-9(2)24-14-20-21-15(26-14)25-12-7-8-22(13(12)23)11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyGQVTTXNAPHRKRF-LBPRGKRZSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 99807700) is (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CC(C)Oc1nnc(S[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)s1.
What is the InChIKey of (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is GQVTTXNAPHRKRF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3N3O2S2/c1-9(2)24-14-20-21-15(26-14)25-12-7-8-22(13(12)23)11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 403.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 99807700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).