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

C23H27N3O3S — CID 11604276

IUPAC4-(phenoxymethyl)-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)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H27N3O3S/c27-22(19-8-6-17(7-9-19)15-29-20-4-2-1-3-5-20)25-14-18-12-21(24-13-18)23(28)26-10-11-30-16-26/h1-9,18,21,24H,10-16H2,(H,25,27)/t18-,21-/m0/s1
InChIKeyATHMSBQLQCFGFQ-RXVVDRJESA-N
MW425.55 g/mol
LogP2.51
Rot. Bonds7

About 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide

4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 11604276) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID11604276
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-(phenoxymethyl)-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)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H27N3O3S/c27-22(19-8-6-17(7-9-19)15-29-20-4-2-1-3-5-20)25-14-18-12-21(24-13-18)23(28)26-10-11-30-16-26/h1-9,18,21,24H,10-16H2,(H,25,27)/t18-,21-/m0/s1
InChIKeyATHMSBQLQCFGFQ-RXVVDRJESA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242489
4-bromo-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238518
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-(dimethylamino)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242452
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
3,5-dimethyl-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238431
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 11716843
3-(4-methoxyphenyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]propanamide
CID 69240971

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide (CID 11604276) is 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-(phenoxymethyl)-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)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is ATHMSBQLQCFGFQ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-22(19-8-6-17(7-9-19)15-29-20-4-2-1-3-5-20)25-14-18-12-21(24-13-18)23(28)26-10-11-30-16-26/h1-9,18,21,24H,10-16H2,(H,25,27)/t18-,21-/m0/s1.
What are the key properties of 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 11604276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).