(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide

C31H37N5O4S — CID 67867497

IUPAC(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide
SMILESCOc1ccccc1OC[C@H]1SCCN1C(C(N)=O)C(=O)NN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H37N5O4S/c1-39-25-14-8-9-15-26(25)40-22-27-36(20-21-41-27)29(30(32)37)31(38)33-35-18-16-34(17-19-35)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,27-29H,16-22H2,1H3,(H2,32,37)(H,33,38)/t27-,29?/m1/s1
InChIKeyKHVDRCXKZRWMSY-SCBLGKRXSA-N
MW575.74 g/mol
LogP2.74
Rot. Bonds11

About (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide

(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide (PubChem CID 67867497) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide.

Molecular Properties

Compound Name(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide
PubChem CID67867497
Molecular FormulaC31H37N5O4S
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Name(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide
SMILESCOc1ccccc1OC[C@H]1SCCN1C(C(N)=O)C(=O)NN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H37N5O4S/c1-39-25-14-8-9-15-26(25)40-22-27-36(20-21-41-27)29(30(32)37)31(38)33-35-18-16-34(17-19-35)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,27-29H,16-22H2,1H3,(H2,32,37)(H,33,38)/t27-,29?/m1/s1
InChIKeyKHVDRCXKZRWMSY-SCBLGKRXSA-N
XLogP2.74
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N'-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazolidin-3-yl]propanediamide
CID 18651599
3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 3074757
methyl 2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethanesulfinate
CID 67898984
1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione
CID 67937248
O-[2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
CID 54317297
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoate
CID 3074756
N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
CID 139643557
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 55430572
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 112760338
N-(4-benzhydrylpiperazin-1-yl)-1-butanoylpiperidine-4-carboxamide
CID 87025726

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide?
The IUPAC name of (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide (CID 67867497) is (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide.
What is the SMILES notation for (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide?
The canonical SMILES for (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide is COc1ccccc1OC[C@H]1SCCN1C(C(N)=O)C(=O)NN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide?
The InChIKey is KHVDRCXKZRWMSY-SCBLGKRXSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-39-25-14-8-9-15-26(25)40-22-27-36(20-21-41-27)29(30(32)37)31(38)33-35-18-16-34(17-19-35)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,27-29H,16-22H2,1H3,(H2,32,37)(H,33,38)/t27-,29?/m1/s1.
What are the key properties of (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide?
(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide has a molecular weight of 575.74 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide is sourced from PubChem (CID 67867497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).