N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H31ClN6O4S — CID 43914831

IUPACN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H31ClN6O4S/c1-17(2)25(35)32-14-12-31(13-15-32)23-19(27)6-5-7-20(23)28-26(38)29-24(34)18-8-9-21(22(16-18)33(36)37)30-10-3-4-11-30/h5-9,16-17H,3-4,10-15H2,1-2H3,(H2,28,29,34,38)
InChIKeyWQJWXVNPYGNEEE-UHFFFAOYSA-N
MW559.09 g/mol
LogP4.28
Rot. Bonds6

About N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 43914831) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID43914831
Molecular FormulaC26H31ClN6O4S
Molecular Weight559.09 g/mol
Exact Mass558.18
IUPAC NameN-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H31ClN6O4S/c1-17(2)25(35)32-14-12-31(13-15-32)23-19(27)6-5-7-20(23)28-26(38)29-24(34)18-8-9-21(22(16-18)33(36)37)30-10-3-4-11-30/h5-9,16-17H,3-4,10-15H2,1-2H3,(H2,28,29,34,38)
InChIKeyWQJWXVNPYGNEEE-UHFFFAOYSA-N
XLogP4.28
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17317523
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 43914831) is N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WQJWXVNPYGNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-17(2)25(35)32-14-12-31(13-15-32)23-19(27)6-5-7-20(23)28-26(38)29-24(34)18-8-9-21(22(16-18)33(36)37)30-10-3-4-11-30/h5-9,16-17H,3-4,10-15H2,1-2H3,(H2,28,29,34,38).
What are the key properties of N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 559.09 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 43914831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).