N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide

C37H40N4O3S — CID 4982063

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H40N4O3S/c1-27(2)20-25-44-31-17-11-16-30(26-31)35(42)39-37(45)38-33-19-10-9-18-32(33)36(43)41-23-21-40(22-24-41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-19,26-27,34H,20-25H2,1-2H3,(H2,38,39,42,45)
InChIKeyAINDNKYYGZSXSX-UHFFFAOYSA-N
MW620.82 g/mol
LogP6.79
Rot. Bonds10

About N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982063) has the molecular formula C37H40N4O3S and a molecular weight of 620.82 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID4982063
Molecular FormulaC37H40N4O3S
Molecular Weight620.82 g/mol
Exact Mass620.28
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H40N4O3S/c1-27(2)20-25-44-31-17-11-16-30(26-31)35(42)39-37(45)38-33-19-10-9-18-32(33)36(43)41-23-21-40(22-24-41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-19,26-27,34H,20-25H2,1-2H3,(H2,38,39,42,45)
InChIKeyAINDNKYYGZSXSX-UHFFFAOYSA-N
XLogP6.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4948221
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982063) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is AINDNKYYGZSXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3S/c1-27(2)20-25-44-31-17-11-16-30(26-31)35(42)39-37(45)38-33-19-10-9-18-32(33)36(43)41-23-21-40(22-24-41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-19,26-27,34H,20-25H2,1-2H3,(H2,38,39,42,45).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 620.82 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).