N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

C26H37N5O3S — CID 51950072

IUPACN-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESC[C@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C26H37N5O3S/c1-19-8-2-4-14-30(19)15-5-3-13-27-24(33)20-9-11-21(12-10-20)28-23(32)18-22-25(34)29-26(35-22)31-16-6-7-17-31/h9-12,19,22H,2-8,13-18H2,1H3,(H,27,33)(H,28,32)/t19-,22+/m0/s1
InChIKeyXSVNMCMUTASMJT-SIKLNZKXSA-N
MW499.68 g/mol
LogP3.49
Rot. Bonds9

About N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (PubChem CID 51950072) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
PubChem CID51950072
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESC[C@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C26H37N5O3S/c1-19-8-2-4-14-30(19)15-5-3-13-27-24(33)20-9-11-21(12-10-20)28-23(32)18-22-25(34)29-26(35-22)31-16-6-7-17-31/h9-12,19,22H,2-8,13-18H2,1H3,(H,27,33)(H,28,32)/t19-,22+/m0/s1
InChIKeyXSVNMCMUTASMJT-SIKLNZKXSA-N
XLogP3.49
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378354
N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 26202160
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 16573575
4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N,N-dipropylbenzamide
CID 39963574
N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
N-(3-chloro-4-methylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 45354187
N,N-bis(2-methoxyethyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378379
N-[4-(azetidine-1-carbonyl)phenyl]-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 7612301
4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 41202358

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The IUPAC name of N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (CID 51950072) is N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The canonical SMILES for N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is C[C@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The InChIKey is XSVNMCMUTASMJT-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-19-8-2-4-14-30(19)15-5-3-13-27-24(33)20-9-11-21(12-10-20)28-23(32)18-22-25(34)29-26(35-22)31-16-6-7-17-31/h9-12,19,22H,2-8,13-18H2,1H3,(H,27,33)(H,28,32)/t19-,22+/m0/s1.
What are the key properties of N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide has a molecular weight of 499.68 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-methylpiperidin-1-yl]butyl]-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is sourced from PubChem (CID 51950072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).