N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

C23H29N3O4S — CID 37165642

IUPACN-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N3O4S/c1-15-11-19(24-22(28)23(2,3)4)31-20(15)21(27)26-9-7-25(8-10-26)13-16-5-6-17-18(12-16)30-14-29-17/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,24,28)
InChIKeyORPRMVIRXLQNNP-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.73
Rot. Bonds4

About N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (PubChem CID 37165642) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
PubChem CID37165642
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N3O4S/c1-15-11-19(24-22(28)23(2,3)4)31-20(15)21(27)26-9-7-25(8-10-26)13-16-5-6-17-18(12-16)30-14-29-17/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,24,28)
InChIKeyORPRMVIRXLQNNP-UHFFFAOYSA-N
XLogP3.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[4-methyl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thiophen-2-yl]propanamide
CID 33233962
N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 94601655
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
CID 22512641
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (CID 37165642) is N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The InChIKey is ORPRMVIRXLQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-11-19(24-22(28)23(2,3)4)31-20(15)21(27)26-9-7-25(8-10-26)13-16-5-6-17-18(12-16)30-14-29-17/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,24,28).
What are the key properties of N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide has a molecular weight of 443.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 37165642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).