N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide

C29H29ClN8O4 — CID 87113054

IUPACN-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide
SMILESCNc1ccc(C(=O)Nc2cc(N3CCN(C(=O)c4c(-c5ccccc5OC)nnn4C)CC3)c(Cl)cc2N=O)cc1
InChIInChI=1S/C29H29ClN8O4/c1-31-19-10-8-18(9-11-19)28(39)32-22-17-24(21(30)16-23(22)34-41)37-12-14-38(15-13-37)29(40)27-26(33-35-36(27)2)20-6-4-5-7-25(20)42-3/h4-11,16-17,31H,12-15H2,1-3H3,(H,32,39)
InChIKeyDYRQKPLTJUBLKX-UHFFFAOYSA-N
MW589.06 g/mol
LogP4.80
Rot. Bonds8

About N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide

N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide (PubChem CID 87113054) has the molecular formula C29H29ClN8O4 and a molecular weight of 589.06 g/mol. Its IUPAC name is N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide
PubChem CID87113054
Molecular FormulaC29H29ClN8O4
Molecular Weight589.06 g/mol
Exact Mass588.20
IUPAC NameN-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide
SMILESCNc1ccc(C(=O)Nc2cc(N3CCN(C(=O)c4c(-c5ccccc5OC)nnn4C)CC3)c(Cl)cc2N=O)cc1
InChIInChI=1S/C29H29ClN8O4/c1-31-19-10-8-18(9-11-19)28(39)32-22-17-24(21(30)16-23(22)34-41)37-12-14-38(15-13-37)29(40)27-26(33-35-36(27)2)20-6-4-5-7-25(20)42-3/h4-11,16-17,31H,12-15H2,1-3H3,(H,32,39)
InChIKeyDYRQKPLTJUBLKX-UHFFFAOYSA-N
XLogP4.80
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.06
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[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-[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
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
5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide
CID 88565297
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-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide
CID 163650182
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-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 21170668
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
N-(4-chloro-3-methoxyphenyl)-4-(methylamino)benzamide
CID 107623041
[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 88949946

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide?
The IUPAC name of N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide (CID 87113054) is N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide.
What is the SMILES notation for N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide?
The canonical SMILES for N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide is CNc1ccc(C(=O)Nc2cc(N3CCN(C(=O)c4c(-c5ccccc5OC)nnn4C)CC3)c(Cl)cc2N=O)cc1.
What is the InChIKey of N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide?
The InChIKey is DYRQKPLTJUBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O4/c1-31-19-10-8-18(9-11-19)28(39)32-22-17-24(21(30)16-23(22)34-41)37-12-14-38(15-13-37)29(40)27-26(33-35-36(27)2)20-6-4-5-7-25(20)42-3/h4-11,16-17,31H,12-15H2,1-3H3,(H,32,39).
What are the key properties of N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide?
N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide has a molecular weight of 589.06 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(methylamino)benzamide is sourced from PubChem (CID 87113054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).