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

C16H20BrN3O2S — CID 69241009

IUPAC2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1Br
InChIInChI=1S/C16H20BrN3O2S/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,5-10H2,(H,19,21)/t11-,14-/m0/s1
InChIKeySVHRCESHCBPDMN-FZMZJTMJSA-N
MW398.33 g/mol
LogP1.69
Rot. Bonds4

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

2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 69241009) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID69241009
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1Br
InChIInChI=1S/C16H20BrN3O2S/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,5-10H2,(H,19,21)/t11-,14-/m0/s1
InChIKeySVHRCESHCBPDMN-FZMZJTMJSA-N
XLogP1.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69241258
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11659739
4-bromo-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238518
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1H-indole-3-carboxamide
CID 11696157
2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 91286913
3-hydroxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11688603
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide
CID 91366956
phenyl N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 69240790
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 69242843
4-methoxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242489
3,5-dimethyl-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (CID 69241009) is 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is SVHRCESHCBPDMN-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/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,5-10H2,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 398.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 69241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).