N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide

C23H32N4O2S — CID 8865534

IUPACN-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C23H32N4O2S/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/t23-/m1/s1
InChIKeyYGMKLMAOOUXBKC-HSZRJFAPSA-N
MW428.60 g/mol
LogP2.49
Rot. Bonds10

About N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide (PubChem CID 8865534) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide
PubChem CID8865534
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C23H32N4O2S/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/t23-/m1/s1
InChIKeyYGMKLMAOOUXBKC-HSZRJFAPSA-N
XLogP2.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8863950
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8864417
2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-propylacetamide
CID 8862800
N-(2,6-dimethylphenyl)-2-[4-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetyl]piperazin-1-yl]acetamide
CID 45281305
N-[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 17463637
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8868503
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 18272547
N-butyl-2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 18163237
N-butyl-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 43020083
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide (CID 8865534) is N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1.
What is the InChIKey of N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide?
The InChIKey is YGMKLMAOOUXBKC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/t23-/m1/s1.
What are the key properties of N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide has a molecular weight of 428.60 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8865534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).