N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide

C21H26N4O4S — CID 40796927

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
SMILESCc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N4O4S/c1-14-12-30-20(22-14)10-21(27)25-7-5-24(6-8-25)11-19(26)23-15(2)16-3-4-17-18(9-16)29-13-28-17/h3-4,9,12,15H,5-8,10-11,13H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyIFTCWUIBWTWSSB-HNNXBMFYSA-N
MW430.53 g/mol
LogP1.74
Rot. Bonds6

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 40796927) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID40796927
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
SMILESCc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N4O4S/c1-14-12-30-20(22-14)10-21(27)25-7-5-24(6-8-25)11-19(26)23-15(2)16-3-4-17-18(9-16)29-13-28-17/h3-4,9,12,15H,5-8,10-11,13H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyIFTCWUIBWTWSSB-HNNXBMFYSA-N
XLogP1.74
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40796933
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8591573
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]acetamide
CID 41194766
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 16517224

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide (CID 40796927) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide is Cc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is IFTCWUIBWTWSSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-12-30-20(22-14)10-21(27)25-7-5-24(6-8-25)11-19(26)23-15(2)16-3-4-17-18(9-16)29-13-28-17/h3-4,9,12,15H,5-8,10-11,13H2,1-2H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 40796927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).