N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide

C31H33ClN6O5 — CID 87113000

IUPACN-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide
SMILESCOc1ccccc1C1NOC(C)=C1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c(N=O)cc2Cl)CC1
InChIInChI=1S/C31H33ClN6O5/c1-19-28(29(35-43-19)22-7-5-6-8-27(22)42-4)31(40)38-15-13-37(14-16-38)26-18-24(25(34-41)17-23(26)32)33-30(39)20-9-11-21(12-10-20)36(2)3/h5-12,17-18,29,35H,13-16H2,1-4H3,(H,33,39)
InChIKeyVWGONFJQXAVUBB-UHFFFAOYSA-N
MW605.10 g/mol
LogP5.26
Rot. Bonds8

About N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide

N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide (PubChem CID 87113000) has the molecular formula C31H33ClN6O5 and a molecular weight of 605.10 g/mol. Its IUPAC name is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide
PubChem CID87113000
Molecular FormulaC31H33ClN6O5
Molecular Weight605.10 g/mol
Exact Mass604.22
IUPAC NameN-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide
SMILESCOc1ccccc1C1NOC(C)=C1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c(N=O)cc2Cl)CC1
InChIInChI=1S/C31H33ClN6O5/c1-19-28(29(35-43-19)22-7-5-6-8-27(22)42-4)31(40)38-15-13-37(14-16-38)26-18-24(25(34-41)17-23(26)32)33-30(39)20-9-11-21(12-10-20)36(2)3/h5-12,17-18,29,35H,13-16H2,1-4H3,(H,33,39)
InChIKeyVWGONFJQXAVUBB-UHFFFAOYSA-N
XLogP5.26
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.10
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide 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

N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide
CID 87113054
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 87113057
[5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium
CID 123197601
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-4-methoxybenzamide
CID 3161434
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 3888477
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide
CID 66692353
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045550
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17117888
N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 21170668
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide (CID 87113000) is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide is COc1ccccc1C1NOC(C)=C1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c(N=O)cc2Cl)CC1.
What is the InChIKey of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide?
The InChIKey is VWGONFJQXAVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5/c1-19-28(29(35-43-19)22-7-5-6-8-27(22)42-4)31(40)38-15-13-37(14-16-38)26-18-24(25(34-41)17-23(26)32)33-30(39)20-9-11-21(12-10-20)36(2)3/h5-12,17-18,29,35H,13-16H2,1-4H3,(H,33,39).
What are the key properties of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide?
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide has a molecular weight of 605.10 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 87113000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).