N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide

C18H22N4O3S — CID 87000376

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCc1csc(N2CCN(C(=O)NCCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C18H22N4O3S/c1-13-11-26-18(20-13)22-8-6-21(7-9-22)17(23)19-5-4-14-2-3-15-16(10-14)25-12-24-15/h2-3,10-11H,4-9,12H2,1H3,(H,19,23)
InChIKeyLXZVQVIPJCMSSC-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.25
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 87000376) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID87000376
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCc1csc(N2CCN(C(=O)NCCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C18H22N4O3S/c1-13-11-26-18(20-13)22-8-6-21(7-9-22)17(23)19-5-4-14-2-3-15-16(10-14)25-12-24-15/h2-3,10-11H,4-9,12H2,1H3,(H,19,23)
InChIKeyLXZVQVIPJCMSSC-UHFFFAOYSA-N
XLogP2.25
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 117091997
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831649
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 87000385
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39968099
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 87000376) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide is Cc1csc(N2CCN(C(=O)NCCc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is LXZVQVIPJCMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-11-26-18(20-13)22-8-6-21(7-9-22)17(23)19-5-4-14-2-3-15-16(10-14)25-12-24-15/h2-3,10-11H,4-9,12H2,1H3,(H,19,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 87000376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).