5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

C27H26BrClN4O4S — CID 17093004

IUPAC5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C27H26BrClN4O4S/c1-36-23-9-3-17(28)15-21(23)25(34)31-27(38)30-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)22-16-18(29)4-10-24(22)37-2/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34,38)
InChIKeyNJYKJTIXTVYOSU-UHFFFAOYSA-N
MW617.95 g/mol
LogP5.21
Rot. Bonds6

About 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17093004) has the molecular formula C27H26BrClN4O4S and a molecular weight of 617.95 g/mol. Its IUPAC name is 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17093004
Molecular FormulaC27H26BrClN4O4S
Molecular Weight617.95 g/mol
Exact Mass616.05
IUPAC Name5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C27H26BrClN4O4S/c1-36-23-9-3-17(28)15-21(23)25(34)31-27(38)30-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)22-16-18(29)4-10-24(22)37-2/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34,38)
InChIKeyNJYKJTIXTVYOSU-UHFFFAOYSA-N
XLogP5.21
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17358128
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
CID 2197445
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 17093004) is 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is NJYKJTIXTVYOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O4S/c1-36-23-9-3-17(28)15-21(23)25(34)31-27(38)30-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)22-16-18(29)4-10-24(22)37-2/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,34,38).
What are the key properties of 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 617.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17093004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).