1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C17H28N4O3S — CID 91018667

IUPAC1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-12(22)20-4-2-14(3-5-20)16(23)19-10-13-8-15(18-9-13)17(24)21-6-7-25-11-21/h13-15,18H,2-11H2,1H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyDJQRFDZVEKJKRP-ZFWWWQNUSA-N
MW368.50 g/mol
LogP-0.13
Rot. Bonds4

About 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 91018667) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID91018667
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-12(22)20-4-2-14(3-5-20)16(23)19-10-13-8-15(18-9-13)17(24)21-6-7-25-11-21/h13-15,18H,2-11H2,1H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyDJQRFDZVEKJKRP-ZFWWWQNUSA-N
XLogP-0.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 91018667) is 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NC[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.
What is the InChIKey of 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is DJQRFDZVEKJKRP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-12(22)20-4-2-14(3-5-20)16(23)19-10-13-8-15(18-9-13)17(24)21-6-7-25-11-21/h13-15,18H,2-11H2,1H3,(H,19,23)/t13-,15-/m0/s1.
What are the key properties of 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 368.50 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91018667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).