N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C18H21ClN4O3S — CID 30297825

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H21ClN4O3S/c19-14-11-13(12-15-16(14)26-9-8-25-15)1-2-20-17(24)22-4-6-23(7-5-22)18-21-3-10-27-18/h3,10-12H,1-2,4-9H2,(H,20,24)
InChIKeyJRQVUDQQHCVQGQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.64
Rot. Bonds4

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 30297825) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID30297825
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H21ClN4O3S/c19-14-11-13(12-15-16(14)26-9-8-25-15)1-2-20-17(24)22-4-6-23(7-5-22)18-21-3-10-27-18/h3,10-12H,1-2,4-9H2,(H,20,24)
InChIKeyJRQVUDQQHCVQGQ-UHFFFAOYSA-N
XLogP2.64
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52543700
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55759344
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 55472858
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134042609
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78865220
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
N-[[(3S)-oxan-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 129368211
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 30297825) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2nccs2)CC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is JRQVUDQQHCVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c19-14-11-13(12-15-16(14)26-9-8-25-15)1-2-20-17(24)22-4-6-23(7-5-22)18-21-3-10-27-18/h3,10-12H,1-2,4-9H2,(H,20,24).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 30297825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).