2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C28H30N4O4S — CID 21167344

IUPAC2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19-7-4-5-8-22(19)27(34)32-17-15-31(16-18-32)21-13-11-20(12-14-21)29-28(37)30-26(33)25-23(35-2)9-6-10-24(25)36-3/h4-14H,15-18H2,1-3H3,(H2,29,30,33,37)
InChIKeyFYQSDQLNLNKRFB-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.10
Rot. Bonds6

About 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 21167344) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID21167344
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19-7-4-5-8-22(19)27(34)32-17-15-31(16-18-32)21-13-11-20(12-14-21)29-28(37)30-26(33)25-23(35-2)9-6-10-24(25)36-3/h4-14H,15-18H2,1-3H3,(H2,29,30,33,37)
InChIKeyFYQSDQLNLNKRFB-UHFFFAOYSA-N
XLogP4.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.10
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

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
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
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-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
3,4-dimethyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500935
2,6-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23095359

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 21167344) is 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is FYQSDQLNLNKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19-7-4-5-8-22(19)27(34)32-17-15-31(16-18-32)21-13-11-20(12-14-21)29-28(37)30-26(33)25-23(35-2)9-6-10-24(25)36-3/h4-14H,15-18H2,1-3H3,(H2,29,30,33,37).
What are the key properties of 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21167344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).