N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide

C27H32N4O2S — CID 30627443

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C27H32N4O2S/c1-20-8-6-9-21(2)26(20)28-24(32)18-30-13-15-31(16-14-30)19-25(33)29-27(23-12-7-17-34-23)22-10-4-3-5-11-22/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,28,32)(H,29,33)/t27-/m0/s1
InChIKeyHWQBJXIBKDNIOJ-MHZLTWQESA-N
MW476.65 g/mol
LogP3.83
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide (PubChem CID 30627443) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
PubChem CID30627443
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C27H32N4O2S/c1-20-8-6-9-21(2)26(20)28-24(32)18-30-13-15-31(16-14-30)19-25(33)29-27(23-12-7-17-34-23)22-10-4-3-5-11-22/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,28,32)(H,29,33)/t27-/m0/s1
InChIKeyHWQBJXIBKDNIOJ-MHZLTWQESA-N
XLogP3.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
N-(2,6-dimethylphenyl)-2-[4-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetyl]piperazin-1-yl]acetamide
CID 45281305
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46444318
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40796933
methyl 1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidine-4-carboxylate
CID 8754741
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98314213
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidine-4-carboxamide
CID 8557507
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide (CID 30627443) is N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide?
The InChIKey is HWQBJXIBKDNIOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-20-8-6-9-21(2)26(20)28-24(32)18-30-13-15-31(16-14-30)19-25(33)29-27(23-12-7-17-34-23)22-10-4-3-5-11-22/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,28,32)(H,29,33)/t27-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide has a molecular weight of 476.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30627443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).