2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide

C20H27ClN2O3S — CID 39176126

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H27ClN2O3S/c21-16-11-15(12-17-19(16)26-8-7-25-17)13-18(24)22-14-20(3-1-2-4-20)23-5-9-27-10-6-23/h11-12H,1-10,13-14H2,(H,22,24)
InChIKeyXOIYAODBRPWGOP-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.13
Rot. Bonds5

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide (PubChem CID 39176126) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
PubChem CID39176126
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H27ClN2O3S/c21-16-11-15(12-17-19(16)26-8-7-25-17)13-18(24)22-14-20(3-1-2-4-20)23-5-9-27-10-6-23/h11-12H,1-10,13-14H2,(H,22,24)
InChIKeyXOIYAODBRPWGOP-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]methanamine
CID 112823412
7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 36556252
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55475819
2,4-dichloro-5-fluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 39177580
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(3,4-dichlorophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 2542286
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]acetamide
CID 60569140
2-(methylamino)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]acetamide
CID 120704509
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55658424

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide (CID 39176126) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The InChIKey is XOIYAODBRPWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c21-16-11-15(12-17-19(16)26-8-7-25-17)13-18(24)22-14-20(3-1-2-4-20)23-5-9-27-10-6-23/h11-12H,1-10,13-14H2,(H,22,24).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide has a molecular weight of 410.97 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide is sourced from PubChem (CID 39176126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).