2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide

C12H23N3OS — CID 102953567

IUPAC2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)NCCN1CCSCC1
InChIInChI=1S/C12H23N3OS/c1-10-11(2-3-13-10)12(16)14-4-5-15-6-8-17-9-7-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyCTBOBKHDYCRPRQ-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.15
Rot. Bonds4

About 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide

2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 102953567) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide
PubChem CID102953567
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)NCCN1CCSCC1
InChIInChI=1S/C12H23N3OS/c1-10-11(2-3-13-10)12(16)14-4-5-15-6-8-17-9-7-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyCTBOBKHDYCRPRQ-UHFFFAOYSA-N
XLogP0.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide (CID 102953567) is 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide is CC1NCCC1C(=O)NCCN1CCSCC1.
What is the InChIKey of 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is CTBOBKHDYCRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10-11(2-3-13-10)12(16)14-4-5-15-6-8-17-9-7-15/h10-11,13H,2-9H2,1H3,(H,14,16).
What are the key properties of 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide?
2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 102953567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).