2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide

C16H22N4O2S — CID 11695699

IUPAC2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESNc1ccccc1C(=O)NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIInChI=1S/C16H22N4O2S/c17-13-4-2-1-3-12(13)15(21)19-9-11-7-14(18-8-11)16(22)20-5-6-23-10-20/h1-4,11,14,18H,5-10,17H2,(H,19,21)/t11-,14-/m0/s1
InChIKeyMLAJSOKYJXJRFP-FZMZJTMJSA-N
MW334.45 g/mol
LogP0.51
Rot. Bonds4

About 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide

2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 11695699) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID11695699
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESNc1ccccc1C(=O)NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIInChI=1S/C16H22N4O2S/c17-13-4-2-1-3-12(13)15(21)19-9-11-7-14(18-8-11)16(22)20-5-6-23-10-20/h1-4,11,14,18H,5-10,17H2,(H,19,21)/t11-,14-/m0/s1
InChIKeyMLAJSOKYJXJRFP-FZMZJTMJSA-N
XLogP0.51
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (CID 11695699) is 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide is Nc1ccccc1C(=O)NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.
What is the InChIKey of 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is MLAJSOKYJXJRFP-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H22N4O2S/c17-13-4-2-1-3-12(13)15(21)19-9-11-7-14(18-8-11)16(22)20-5-6-23-10-20/h1-4,11,14,18H,5-10,17H2,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 334.45 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 11695699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).