(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

C16H20N4OS — CID 99824948

IUPAC(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](NCc3csnn3)C2=O)c(C)c1
InChIInChI=1S/C16H20N4OS/c1-10-6-11(2)15(12(3)7-10)20-5-4-14(16(20)21)17-8-13-9-22-19-18-13/h6-7,9,14,17H,4-5,8H2,1-3H3/t14-/m0/s1
InChIKeyMRKXYCFCIBZYRN-AWEZNQCLSA-N
MW316.43 g/mol
LogP2.36
Rot. Bonds4

About (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (PubChem CID 99824948) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
PubChem CID99824948
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](NCc3csnn3)C2=O)c(C)c1
InChIInChI=1S/C16H20N4OS/c1-10-6-11(2)15(12(3)7-10)20-5-4-14(16(20)21)17-8-13-9-22-19-18-13/h6-7,9,14,17H,4-5,8H2,1-3H3/t14-/m0/s1
InChIKeyMRKXYCFCIBZYRN-AWEZNQCLSA-N
XLogP2.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (CID 99824948) is (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is Cc1cc(C)c(N2CC[C@H](NCc3csnn3)C2=O)c(C)c1.
What is the InChIKey of (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The InChIKey is MRKXYCFCIBZYRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-6-11(2)15(12(3)7-10)20-5-4-14(16(20)21)17-8-13-9-22-19-18-13/h6-7,9,14,17H,4-5,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 99824948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).