methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate

C23H30N2O4S — CID 97315714

IUPACmethyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C23H30N2O4S/c1-28-16-12-18(22(27)29-2)25(15-16)21(26)14-23(10-6-3-7-11-23)13-20-24-17-8-4-5-9-19(17)30-20/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3/t16-,18-/m0/s1
InChIKeyXVYDOGJGHFSOTN-WMZOPIPTSA-N
MW430.57 g/mol
LogP3.97
Rot. Bonds6

About methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 97315714) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID97315714
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Namemethyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C23H30N2O4S/c1-28-16-12-18(22(27)29-2)25(15-16)21(26)14-23(10-6-3-7-11-23)13-20-24-17-8-4-5-9-19(17)30-20/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3/t16-,18-/m0/s1
InChIKeyXVYDOGJGHFSOTN-WMZOPIPTSA-N
XLogP3.97
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-N-(2-methoxyphenyl)acetamide
CID 39952051
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate
CID 4830139
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid
CID 79142694
methyl 4-methoxy-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 75420393
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 70235959

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate (CID 97315714) is methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CC1(Cc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is XVYDOGJGHFSOTN-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-28-16-12-18(22(27)29-2)25(15-16)21(26)14-23(10-6-3-7-11-23)13-20-24-17-8-4-5-9-19(17)30-20/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 97315714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).