3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide

C28H35N5O2S — CID 88871441

IUPAC3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1cc(C)c(SN(C)CCC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)c(C)c1
InChIInChI=1S/C28H35N5O2S/c1-21-19-26(35-4)20-22(2)28(21)36-31(3)14-11-27(34)30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)25-9-12-29-13-10-25/h5-10,12-13,19-20H,11,14-18H2,1-4H3,(H,30,34)
InChIKeyHKTFQSMAYQYLMD-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.00
Rot. Bonds9

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide (PubChem CID 88871441) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
PubChem CID88871441
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1cc(C)c(SN(C)CCC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)c(C)c1
InChIInChI=1S/C28H35N5O2S/c1-21-19-26(35-4)20-22(2)28(21)36-31(3)14-11-27(34)30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)25-9-12-29-13-10-25/h5-10,12-13,19-20H,11,14-18H2,1-4H3,(H,30,34)
InChIKeyHKTFQSMAYQYLMD-UHFFFAOYSA-N
XLogP5.00
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632317
3-(methanesulfonamido)-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
CID 143632110
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927
N-[4-(dimethylamino)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033786
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
3-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 55573308
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
N-(4-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109009137
3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide
CID 143632244

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide (CID 88871441) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide is COc1cc(C)c(SN(C)CCC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)c(C)c1.
What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is HKTFQSMAYQYLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-21-19-26(35-4)20-22(2)28(21)36-31(3)14-11-27(34)30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)25-9-12-29-13-10-25/h5-10,12-13,19-20H,11,14-18H2,1-4H3,(H,30,34).
What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide?
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 505.69 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 88871441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).