1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C22H23N5O3 — CID 56586887

IUPAC1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCc1nc(C(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c2ccccc2)n[nH]1
InChIInChI=1S/C22H23N5O3/c1-14-23-20(27-26-14)19(15-7-3-2-4-8-15)25-21(28)24-16-9-10-17-18(13-16)30-22(29-17)11-5-6-12-22/h2-4,7-10,13,19H,5-6,11-12H2,1H3,(H,23,26,27)(H2,24,25,28)
InChIKeyLKSDSKVEVBOIIQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.07
Rot. Bonds4

About 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 56586887) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID56586887
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCc1nc(C(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c2ccccc2)n[nH]1
InChIInChI=1S/C22H23N5O3/c1-14-23-20(27-26-14)19(15-7-3-2-4-8-15)25-21(28)24-16-9-10-17-18(13-16)30-22(29-17)11-5-6-12-22/h2-4,7-10,13,19H,5-6,11-12H2,1H3,(H,23,26,27)(H2,24,25,28)
InChIKeyLKSDSKVEVBOIIQ-UHFFFAOYSA-N
XLogP4.07
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126779863
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531
1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56587017
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 97262251
1-[6-(3-ethylphenoxy)-3-pyridinyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 56556789
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 56556695
1-(3-methoxy-2,4-dimethylphenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126777951
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 56556660
(2S)-2-phenyl-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)acetamide
CID 35644639
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 56586887) is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is Cc1nc(C(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c2ccccc2)n[nH]1.
What is the InChIKey of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is LKSDSKVEVBOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-23-20(27-26-14)19(15-7-3-2-4-8-15)25-21(28)24-16-9-10-17-18(13-16)30-22(29-17)11-5-6-12-22/h2-4,7-10,13,19H,5-6,11-12H2,1H3,(H,23,26,27)(H2,24,25,28).
What are the key properties of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 405.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 56586887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).