1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea

C20H26N4O2S — CID 166243055

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
SMILESCn1cc(CC2CCCC2NC(=O)NCC2CSc3ccccc3O2)cn1
InChIInChI=1S/C20H26N4O2S/c1-24-12-14(10-22-24)9-15-5-4-6-17(15)23-20(25)21-11-16-13-27-19-8-3-2-7-18(19)26-16/h2-3,7-8,10,12,15-17H,4-6,9,11,13H2,1H3,(H2,21,23,25)
InChIKeyASXVCHLGHAQELQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.98
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea

1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea (PubChem CID 166243055) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
PubChem CID166243055
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
SMILESCn1cc(CC2CCCC2NC(=O)NCC2CSc3ccccc3O2)cn1
InChIInChI=1S/C20H26N4O2S/c1-24-12-14(10-22-24)9-15-5-4-6-17(15)23-20(25)21-11-16-13-27-19-8-3-2-7-18(19)26-16/h2-3,7-8,10,12,15-17H,4-6,9,11,13H2,1H3,(H2,21,23,25)
InChIKeyASXVCHLGHAQELQ-UHFFFAOYSA-N
XLogP2.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate
CID 138036611
(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95277407
(3R,4S)-N-(2-benzylcyclopentyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933888
1-(2-benzylcyclopentyl)-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea
CID 155949510
2-[(1-methylpyrazol-4-yl)methyl]-N-propylcyclopentan-1-amine
CID 62127989
1-(2-hydroxycyclohexyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110933352
4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide
CID 167817681
2,3-dihydro-1,4-benzoxathiin-2-ylmethylhydrazine
CID 130591216
N-[2-(chloromethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 106366042
[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
CID 67821613

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea (CID 166243055) is 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea is Cn1cc(CC2CCCC2NC(=O)NCC2CSc3ccccc3O2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea?
The InChIKey is ASXVCHLGHAQELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-24-12-14(10-22-24)9-15-5-4-6-17(15)23-20(25)21-11-16-13-27-19-8-3-2-7-18(19)26-16/h2-3,7-8,10,12,15-17H,4-6,9,11,13H2,1H3,(H2,21,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea?
1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea has a molecular weight of 386.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea is sourced from PubChem (CID 166243055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).