(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide

C45H47N7O6S4 — CID 163527142

IUPAC(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc(C(=O)N2CC(c3nc4ccccc4s3)C2)s1)[C@@H]1C[C@@H](OCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nc6ccccc6s5)C4)s3)C2)CN1
InChIInChI=1S/C45H47N7O6S4/c53-35(19-30-11-12-38(59-30)44(55)51-22-26(23-51)42-48-31-7-1-3-9-36(31)61-42)33-17-28(20-46-33)57-15-5-6-16-58-29-18-34(47-21-29)41(54)50-40-14-13-39(60-40)45(56)52-24-27(25-52)43-49-32-8-2-4-10-37(32)62-43/h1-4,7-14,26-29,33-34,46-47H,5-6,15-25H2,(H,50,54)/t28-,29-,33+,34+/m1/s1
InChIKeyDPTFDGLTNVZEPG-LBEJOGNCSA-N
MW910.18 g/mol
LogP6.53
Rot. Bonds16

About (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide (PubChem CID 163527142) has the molecular formula C45H47N7O6S4 and a molecular weight of 910.18 g/mol. Its IUPAC name is (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide
PubChem CID163527142
Molecular FormulaC45H47N7O6S4
Molecular Weight910.18 g/mol
Exact Mass909.25
IUPAC Name(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc(C(=O)N2CC(c3nc4ccccc4s3)C2)s1)[C@@H]1C[C@@H](OCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nc6ccccc6s5)C4)s3)C2)CN1
InChIInChI=1S/C45H47N7O6S4/c53-35(19-30-11-12-38(59-30)44(55)51-22-26(23-51)42-48-31-7-1-3-9-36(31)61-42)33-17-28(20-46-33)57-15-5-6-16-58-29-18-34(47-21-29)41(54)50-40-14-13-39(60-40)45(56)52-24-27(25-52)43-49-32-8-2-4-10-37(32)62-43/h1-4,7-14,26-29,33-34,46-47H,5-6,15-25H2,(H,50,54)/t28-,29-,33+,34+/m1/s1
InChIKeyDPTFDGLTNVZEPG-LBEJOGNCSA-N
XLogP6.53
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide 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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119830406
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698229
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
CID 29133366
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide
CID 41105453
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 17437438
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide (CID 163527142) is (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide is O=C(Cc1ccc(C(=O)N2CC(c3nc4ccccc4s3)C2)s1)[C@@H]1C[C@@H](OCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nc6ccccc6s5)C4)s3)C2)CN1.
What is the InChIKey of (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide?
The InChIKey is DPTFDGLTNVZEPG-LBEJOGNCSA-N. The full InChI is InChI=1S/C45H47N7O6S4/c53-35(19-30-11-12-38(59-30)44(55)51-22-26(23-51)42-48-31-7-1-3-9-36(31)61-42)33-17-28(20-46-33)57-15-5-6-16-58-29-18-34(47-21-29)41(54)50-40-14-13-39(60-40)45(56)52-24-27(25-52)43-49-32-8-2-4-10-37(32)62-43/h1-4,7-14,26-29,33-34,46-47H,5-6,15-25H2,(H,50,54)/t28-,29-,33+,34+/m1/s1.
What are the key properties of (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide?
(2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide has a molecular weight of 910.18 g/mol, XLogP of 6.53, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]-4-[4-[(3R,5S)-5-[2-[5-[3-(1,3-benzothiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]acetyl]pyrrolidin-3-yl]oxybutoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163527142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).