(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide

C13H21N5O2S — CID 94152909

IUPAC(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCCc1nnc(NC(=O)N2CC[C@H](C(N)=O)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-2-3-4-5-10-16-17-12(21-10)15-13(20)18-7-6-9(8-18)11(14)19/h9H,2-8H2,1H3,(H2,14,19)(H,15,17,20)/t9-/m0/s1
InChIKeyKQOAIJXQWTVZKZ-VIFPVBQESA-N
MW311.41 g/mol
LogP1.61
Rot. Bonds6

About (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide

(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide (PubChem CID 94152909) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide
PubChem CID94152909
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCCc1nnc(NC(=O)N2CC[C@H](C(N)=O)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-2-3-4-5-10-16-17-12(21-10)15-13(20)18-7-6-9(8-18)11(14)19/h9H,2-8H2,1H3,(H2,14,19)(H,15,17,20)/t9-/m0/s1
InChIKeyKQOAIJXQWTVZKZ-VIFPVBQESA-N
XLogP1.61
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide (CID 94152909) is (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide is CCCCCc1nnc(NC(=O)N2CC[C@H](C(N)=O)C2)s1.
What is the InChIKey of (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is KQOAIJXQWTVZKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-2-3-4-5-10-16-17-12(21-10)15-13(20)18-7-6-9(8-18)11(14)19/h9H,2-8H2,1H3,(H2,14,19)(H,15,17,20)/t9-/m0/s1.
What are the key properties of (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide?
(3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 94152909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).