2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C26H25ClN4O3S — CID 17334117

IUPAC2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-34-21-12-6-18(7-13-21)25(33)31-16-14-30(15-17-31)20-10-8-19(9-11-20)28-26(35)29-24(32)22-4-2-3-5-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,35)
InChIKeyBMEQWOGVHMAVJJ-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.44
Rot. Bonds5

About 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334117) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334117
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClN4O3S/c1-34-21-12-6-18(7-13-21)25(33)31-16-14-30(15-17-31)20-10-8-19(9-11-20)28-26(35)29-24(32)22-4-2-3-5-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,35)
InChIKeyBMEQWOGVHMAVJJ-UHFFFAOYSA-N
XLogP4.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334117) is 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)CC2)cc1.
What is the InChIKey of 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is BMEQWOGVHMAVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-34-21-12-6-18(7-13-21)25(33)31-16-14-30(15-17-31)20-10-8-19(9-11-20)28-26(35)29-24(32)22-4-2-3-5-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,35).
What are the key properties of 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 509.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).