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

C30H27BrN4O2S — CID 4501388

IUPAC5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1
InChIInChI=1S/C30H27BrN4O2S/c1-20-6-2-3-7-23(20)29(37)35-18-16-34(17-19-35)22-14-12-21(13-15-22)32-30(38)33-28(36)26-10-4-9-25-24(26)8-5-11-27(25)31/h2-15H,16-19H2,1H3,(H2,32,33,36,38)
InChIKeyBCBKHUALTWQBEH-UHFFFAOYSA-N
MW587.54 g/mol
LogP6.00
Rot. Bonds4

About 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4501388) has the molecular formula C30H27BrN4O2S and a molecular weight of 587.54 g/mol. Its IUPAC name is 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID4501388
Molecular FormulaC30H27BrN4O2S
Molecular Weight587.54 g/mol
Exact Mass586.10
IUPAC Name5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1
InChIInChI=1S/C30H27BrN4O2S/c1-20-6-2-3-7-23(20)29(37)35-18-16-34(17-19-35)22-14-12-21(13-15-22)32-30(38)33-28(36)26-10-4-9-25-24(26)8-5-11-27(25)31/h2-15H,16-19H2,1H3,(H2,32,33,36,38)
InChIKeyBCBKHUALTWQBEH-UHFFFAOYSA-N
XLogP6.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
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
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317855
5-bromo-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 40862470
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 4501388) is 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1.
What is the InChIKey of 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is BCBKHUALTWQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O2S/c1-20-6-2-3-7-23(20)29(37)35-18-16-34(17-19-35)22-14-12-21(13-15-22)32-30(38)33-28(36)26-10-4-9-25-24(26)8-5-11-27(25)31/h2-15H,16-19H2,1H3,(H2,32,33,36,38).
What are the key properties of 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 587.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4501388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).