7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide

C18H23ClN2O3S — CID 36556252

IUPAC7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1(N2CCSCC2)CCCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H23ClN2O3S/c19-14-9-13(10-15-16(14)24-12-23-15)17(22)20-11-18(3-1-2-4-18)21-5-7-25-8-6-21/h9-10H,1-8,11-12H2,(H,20,22)
InChIKeyQFPHAWSXWMKMHK-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.16
Rot. Bonds4

About 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 36556252) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID36556252
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1(N2CCSCC2)CCCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H23ClN2O3S/c19-14-9-13(10-15-16(14)24-12-23-15)17(22)20-11-18(3-1-2-4-18)21-5-7-25-8-6-21/h9-10H,1-8,11-12H2,(H,20,22)
InChIKeyQFPHAWSXWMKMHK-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
CID 39176126
2,4-dichloro-5-fluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 39177580
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]methanamine
CID 112823412
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
5-cyclopropyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide
CID 119041699
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55475819
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
CID 36557381
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 36556252) is 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC1(N2CCSCC2)CCCC1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QFPHAWSXWMKMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c19-14-9-13(10-15-16(14)24-12-23-15)17(22)20-11-18(3-1-2-4-18)21-5-7-25-8-6-21/h9-10H,1-8,11-12H2,(H,20,22).
What are the key properties of 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 382.91 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 36556252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).