5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide

C27H38N4O4S2 — CID 54783987

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C27H38N4O4S2/c1-20-7-8-21(2)24(19-20)35-18-6-13-27(3,4)25(32)29-26(36)28-22-9-11-23(12-10-22)37(33,34)31-16-14-30(5)15-17-31/h7-12,19H,6,13-18H2,1-5H3,(H2,28,29,32,36)
InChIKeyQHXJZSGPJYMOOX-UHFFFAOYSA-N
MW546.76 g/mol
LogP3.94
Rot. Bonds9

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide (PubChem CID 54783987) has the molecular formula C27H38N4O4S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
PubChem CID54783987
Molecular FormulaC27H38N4O4S2
Molecular Weight546.76 g/mol
Exact Mass546.23
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C27H38N4O4S2/c1-20-7-8-21(2)24(19-20)35-18-6-13-27(3,4)25(32)29-26(36)28-22-9-11-23(12-10-22)37(33,34)31-16-14-30(5)15-17-31/h7-12,19H,6,13-18H2,1-5H3,(H2,28,29,32,36)
InChIKeyQHXJZSGPJYMOOX-UHFFFAOYSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide
CID 54784030
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784163
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]pentanamide
CID 54784311
5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
CID 54784310
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide (CID 54783987) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide?
The InChIKey is QHXJZSGPJYMOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S2/c1-20-7-8-21(2)24(19-20)35-18-6-13-27(3,4)25(32)29-26(36)28-22-9-11-23(12-10-22)37(33,34)31-16-14-30(5)15-17-31/h7-12,19H,6,13-18H2,1-5H3,(H2,28,29,32,36).
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide has a molecular weight of 546.76 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 54783987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).