(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide

C16H23N5O2S — CID 72861062

IUPAC(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](Nc2nnc(C)s2)CN1Cc1ccc(C)o1
InChIInChI=1S/C16H23N5O2S/c1-4-17-15(22)14-7-12(18-16-20-19-11(3)24-16)8-21(14)9-13-6-5-10(2)23-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,17,22)(H,18,20)/t12-,14-/m0/s1
InChIKeyPPUOXRWOOVBRPS-JSGCOSHPSA-N
MW349.46 g/mol
LogP1.94
Rot. Bonds6

About (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide (PubChem CID 72861062) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
PubChem CID72861062
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](Nc2nnc(C)s2)CN1Cc1ccc(C)o1
InChIInChI=1S/C16H23N5O2S/c1-4-17-15(22)14-7-12(18-16-20-19-11(3)24-16)8-21(14)9-13-6-5-10(2)23-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,17,22)(H,18,20)/t12-,14-/m0/s1
InChIKeyPPUOXRWOOVBRPS-JSGCOSHPSA-N
XLogP1.94
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide (CID 72861062) is (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](Nc2nnc(C)s2)CN1Cc1ccc(C)o1.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide?
The InChIKey is PPUOXRWOOVBRPS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-4-17-15(22)14-7-12(18-16-20-19-11(3)24-16)8-21(14)9-13-6-5-10(2)23-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,17,22)(H,18,20)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72861062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).