1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide

C16H26N4O3S — CID 68677613

IUPAC1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CC2CN[C@H](C(=O)N3CCSC3)C2)C1
InChIInChI=1S/C16H26N4O3S/c17-15(22)12-2-1-3-19(9-12)14(21)7-11-6-13(18-8-11)16(23)20-4-5-24-10-20/h11-13,18H,1-10H2,(H2,17,22)/t11?,12?,13-/m0/s1
InChIKeyYLMSJCIJSIHKJJ-BPCQOVAHSA-N
MW354.48 g/mol
LogP-0.39
Rot. Bonds4

About 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide

1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide (PubChem CID 68677613) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
PubChem CID68677613
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CC2CN[C@H](C(=O)N3CCSC3)C2)C1
InChIInChI=1S/C16H26N4O3S/c17-15(22)12-2-1-3-19(9-12)14(21)7-11-6-13(18-8-11)16(23)20-4-5-24-10-20/h11-13,18H,1-10H2,(H2,17,22)/t11?,12?,13-/m0/s1
InChIKeyYLMSJCIJSIHKJJ-BPCQOVAHSA-N
XLogP-0.39
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide (CID 68677613) is 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)CC2CN[C@H](C(=O)N3CCSC3)C2)C1.
What is the InChIKey of 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is YLMSJCIJSIHKJJ-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H26N4O3S/c17-15(22)12-2-1-3-19(9-12)14(21)7-11-6-13(18-8-11)16(23)20-4-5-24-10-20/h11-13,18H,1-10H2,(H2,17,22)/t11?,12?,13-/m0/s1.
What are the key properties of 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide?
1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 68677613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).