4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C26H26BrClN4O3S — CID 17317589

IUPAC4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)cc2Cl)CC1
InChIInChI=1S/C26H26BrClN4O3S/c1-3-22(33)32-12-10-31(11-13-32)21-9-8-17(15-20(21)28)29-26(36)30-25(34)19-14-16-6-4-5-7-18(16)23(27)24(19)35-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36)
InChIKeyIIUOCHGPWFKHHS-UHFFFAOYSA-N
MW589.94 g/mol
LogP5.45
Rot. Bonds5

About 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17317589) has the molecular formula C26H26BrClN4O3S and a molecular weight of 589.94 g/mol. Its IUPAC name is 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17317589
Molecular FormulaC26H26BrClN4O3S
Molecular Weight589.94 g/mol
Exact Mass588.06
IUPAC Name4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)cc2Cl)CC1
InChIInChI=1S/C26H26BrClN4O3S/c1-3-22(33)32-12-10-31(11-13-32)21-9-8-17(15-20(21)28)29-26(36)30-25(34)19-14-16-6-4-5-7-18(16)23(27)24(19)35-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36)
InChIKeyIIUOCHGPWFKHHS-UHFFFAOYSA-N
XLogP5.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.94
LogP ≤ 55.45
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

4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17317589) is 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)cc2Cl)CC1.
What is the InChIKey of 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is IIUOCHGPWFKHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O3S/c1-3-22(33)32-12-10-31(11-13-32)21-9-8-17(15-20(21)28)29-26(36)30-25(34)19-14-16-6-4-5-7-18(16)23(27)24(19)35-2/h4-9,14-15H,3,10-13H2,1-2H3,(H2,29,30,34,36).
What are the key properties of 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 589.94 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).