1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea

C20H28N6O5 — CID 163084128

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea
SMILESCN(C)Cc1cn(CC2CC(NC(=O)Nc3ccc4c(c3)OCCO4)C(O)C2O)nn1
InChIInChI=1S/C20H28N6O5/c1-25(2)10-14-11-26(24-23-14)9-12-7-15(19(28)18(12)27)22-20(29)21-13-3-4-16-17(8-13)31-6-5-30-16/h3-4,8,11-12,15,18-19,27-28H,5-7,9-10H2,1-2H3,(H2,21,22,29)
InChIKeyRYVULWBHIBMEQI-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.04
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea (PubChem CID 163084128) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea
PubChem CID163084128
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea
SMILESCN(C)Cc1cn(CC2CC(NC(=O)Nc3ccc4c(c3)OCCO4)C(O)C2O)nn1
InChIInChI=1S/C20H28N6O5/c1-25(2)10-14-11-26(24-23-14)9-12-7-15(19(28)18(12)27)22-20(29)21-13-3-4-16-17(8-13)31-6-5-30-16/h3-4,8,11-12,15,18-19,27-28H,5-7,9-10H2,1-2H3,(H2,21,22,29)
InChIKeyRYVULWBHIBMEQI-UHFFFAOYSA-N
XLogP0.04
TPSA134.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
CID 75529455
1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride
CID 146117842
N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 146117747
1-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentyl]-3-propylurea;hydrochloride
CID 146117845
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
CID 54642454
N-(1,3-benzodioxol-5-yl)-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 46991994
4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
CID 31004466
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
CID 121196049
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea
CID 129396922
N-(1,3-benzodioxol-5-yl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214852
N-(1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401336
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea (CID 163084128) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea is CN(C)Cc1cn(CC2CC(NC(=O)Nc3ccc4c(c3)OCCO4)C(O)C2O)nn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea?
The InChIKey is RYVULWBHIBMEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-25(2)10-14-11-26(24-23-14)9-12-7-15(19(28)18(12)27)22-20(29)21-13-3-4-16-17(8-13)31-6-5-30-16/h3-4,8,11-12,15,18-19,27-28H,5-7,9-10H2,1-2H3,(H2,21,22,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea has a molecular weight of 432.48 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea is sourced from PubChem (CID 163084128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).