N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide

C30H34N6O3 — CID 139923405

IUPACN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
SMILESCN1CCN(CC(=O)NC(c2ccccc2)c2ccc(NC(=O)CC3CC(c4cccnc4)=NO3)cc2)CC1
InChIInChI=1S/C30H34N6O3/c1-35-14-16-36(17-15-35)21-29(38)33-30(22-6-3-2-4-7-22)23-9-11-25(12-10-23)32-28(37)19-26-18-27(34-39-26)24-8-5-13-31-20-24/h2-13,20,26,30H,14-19,21H2,1H3,(H,32,37)(H,33,38)
InChIKeyPJHZZKULKXODSY-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.06
Rot. Bonds9

About N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide

N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide (PubChem CID 139923405) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
PubChem CID139923405
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
SMILESCN1CCN(CC(=O)NC(c2ccccc2)c2ccc(NC(=O)CC3CC(c4cccnc4)=NO3)cc2)CC1
InChIInChI=1S/C30H34N6O3/c1-35-14-16-36(17-15-35)21-29(38)33-30(22-6-3-2-4-7-22)23-9-11-25(12-10-23)32-28(37)19-26-18-27(34-39-26)24-8-5-13-31-20-24/h2-13,20,26,30H,14-19,21H2,1H3,(H,32,37)(H,33,38)
InChIKeyPJHZZKULKXODSY-UHFFFAOYSA-N
XLogP3.06
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[ethylamino(phenyl)methyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923399
N-(4-benzoylphenyl)-2-[(5S)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 139923407
N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride
CID 139923432
N-[4-[(2,4-difluorophenyl)-hydroxymethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923397
N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923393
N-[4-(2,4-difluorobenzoyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923414
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040
2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
CID 86590906
N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 95134605
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
1-benzyl-3-propan-2-yl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 46137998
(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 87729596

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide (CID 139923405) is N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide is CN1CCN(CC(=O)NC(c2ccccc2)c2ccc(NC(=O)CC3CC(c4cccnc4)=NO3)cc2)CC1.
What is the InChIKey of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The InChIKey is PJHZZKULKXODSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-35-14-16-36(17-15-35)21-29(38)33-30(22-6-3-2-4-7-22)23-9-11-25(12-10-23)32-28(37)19-26-18-27(34-39-26)24-8-5-13-31-20-24/h2-13,20,26,30H,14-19,21H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide has a molecular weight of 526.64 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 139923405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).