2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide

C29H35N5O3S — CID 42660869

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)Nc2ccc(SC)cc2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C29H35N5O3S/c1-4-15-30-28(35)24-20-22(32-29(36)31-21-9-12-23(38-3)13-10-21)11-14-25(24)33-16-18-34(19-17-33)26-7-5-6-8-27(26)37-2/h5-14,20H,4,15-19H2,1-3H3,(H,30,35)(H2,31,32,36)
InChIKeyBYZSAUFZUFIPJG-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.53
Rot. Bonds9

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide (PubChem CID 42660869) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide
PubChem CID42660869
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)Nc2ccc(SC)cc2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C29H35N5O3S/c1-4-15-30-28(35)24-20-22(32-29(36)31-21-9-12-23(38-3)13-10-21)11-14-25(24)33-16-18-34(19-17-33)26-7-5-6-8-27(26)37-2/h5-14,20H,4,15-19H2,1-3H3,(H,30,35)(H2,31,32,36)
InChIKeyBYZSAUFZUFIPJG-UHFFFAOYSA-N
XLogP5.53
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide
CID 4007114
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
CID 42660053
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 42660031
5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide
CID 42755898
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(propylcarbamoyl)phenyl]furan-2-carboxamide
CID 42755875
5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3953573
5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 1065484
5-[(4-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064693
N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide
CID 42661965
5-(butanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3541895
N-(3-ethoxypropyl)-5-[(2-ethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42662088
5-(butylcarbamoylamino)-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757363

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide (CID 42660869) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide is CCCNC(=O)c1cc(NC(=O)Nc2ccc(SC)cc2)ccc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide?
The InChIKey is BYZSAUFZUFIPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-4-15-30-28(35)24-20-22(32-29(36)31-21-9-12-23(38-3)13-10-21)11-14-25(24)33-16-18-34(19-17-33)26-7-5-6-8-27(26)37-2/h5-14,20H,4,15-19H2,1-3H3,(H,30,35)(H2,31,32,36).
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide has a molecular weight of 533.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide is sourced from PubChem (CID 42660869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).