2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C20H26N4O3S — CID 118911216

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H26N4O3S/c1-13(2)21-19(25)16-11-28-20(22-16)24-8-6-23(7-9-24)14(3)15-4-5-17-18(10-15)27-12-26-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,21,25)
InChIKeyFQWFWKDTBRURNR-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 118911216) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID118911216
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H26N4O3S/c1-13(2)21-19(25)16-11-28-20(22-16)24-8-6-23(7-9-24)14(3)15-4-5-17-18(10-15)27-12-26-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,21,25)
InChIKeyFQWFWKDTBRURNR-UHFFFAOYSA-N
XLogP2.89
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3878872
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16245514
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332297
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
4-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 1096807
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
4-[2-[[2-[[4-(1,3-Benzodioxol-5-yl)-2-thiazolyl]amino]-2-oxoethyl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester
CID 3239909
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4147416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 118911216) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is FQWFWKDTBRURNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(2)21-19(25)16-11-28-20(22-16)24-8-6-23(7-9-24)14(3)15-4-5-17-18(10-15)27-12-26-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,21,25).
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118911216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).