N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

C23H27N5O4S — CID 55652998

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C23H27N5O4S/c1-14-18(15(2)32-26-14)13-27(3)22(31)16-6-8-17(9-7-16)24-20(29)12-19-21(30)25-23(33-19)28-10-4-5-11-28/h6-9,19H,4-5,10-13H2,1-3H3,(H,24,29)
InChIKeyWBHBGVSRIBIQNI-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.99
Rot. Bonds6

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (PubChem CID 55652998) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
PubChem CID55652998
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C23H27N5O4S/c1-14-18(15(2)32-26-14)13-27(3)22(31)16-6-8-17(9-7-16)24-20(29)12-19-21(30)25-23(33-19)28-10-4-5-11-28/h6-9,19H,4-5,10-13H2,1-3H3,(H,24,29)
InChIKeyWBHBGVSRIBIQNI-UHFFFAOYSA-N
XLogP2.99
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55513300
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N,N-dipropylbenzamide
CID 39963574
N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
N,N-bis(2-methoxyethyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378379
N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378354
N-[4-(azetidine-1-carbonyl)phenyl]-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 7612301
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55454342
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 16573575
N-[(4-fluorophenyl)methyl]-N-methyl-3-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 39954547
N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (CID 55652998) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is Cc1noc(C)c1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The InChIKey is WBHBGVSRIBIQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14-18(15(2)32-26-14)13-27(3)22(31)16-6-8-17(9-7-16)24-20(29)12-19-21(30)25-23(33-19)28-10-4-5-11-28/h6-9,19H,4-5,10-13H2,1-3H3,(H,24,29).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide has a molecular weight of 469.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55652998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).