4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide

C31H29BrN4O3S — CID 17317864

IUPAC4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc2ccccc2c1Br
InChIInChI=1S/C31H29BrN4O3S/c1-20-7-3-5-9-24(20)30(38)36-17-15-35(16-18-36)23-13-11-22(12-14-23)33-31(40)34-29(37)26-19-21-8-4-6-10-25(21)27(32)28(26)39-2/h3-14,19H,15-18H2,1-2H3,(H2,33,34,37,40)
InChIKeyMJLXHCIUUXCEDI-UHFFFAOYSA-N
MW617.57 g/mol
LogP6.01
Rot. Bonds5

About 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17317864) has the molecular formula C31H29BrN4O3S and a molecular weight of 617.57 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID17317864
Molecular FormulaC31H29BrN4O3S
Molecular Weight617.57 g/mol
Exact Mass616.11
IUPAC Name4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc2ccccc2c1Br
InChIInChI=1S/C31H29BrN4O3S/c1-20-7-3-5-9-24(20)30(38)36-17-15-35(16-18-36)23-13-11-22(12-14-23)33-31(40)34-29(37)26-19-21-8-4-6-10-25(21)27(32)28(26)39-2/h3-14,19H,15-18H2,1-2H3,(H2,33,34,37,40)
InChIKeyMJLXHCIUUXCEDI-UHFFFAOYSA-N
XLogP6.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.01
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

2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
CID 17314108
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 17317864) is 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is MJLXHCIUUXCEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O3S/c1-20-7-3-5-9-24(20)30(38)36-17-15-35(16-18-36)23-13-11-22(12-14-23)33-31(40)34-29(37)26-19-21-8-4-6-10-25(21)27(32)28(26)39-2/h3-14,19H,15-18H2,1-2H3,(H2,33,34,37,40).
What are the key properties of 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 617.57 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17317864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).