[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

C19H20N4O3S — CID 138810126

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESO=C(c1cn2ccsc2n1)N1CCCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N4O3S/c24-18(15-12-23-8-9-27-19(23)20-15)22-5-1-4-21(6-7-22)11-14-2-3-16-17(10-14)26-13-25-16/h2-3,8-10,12H,1,4-7,11,13H2
InChIKeyDCVPCLBROXMEHB-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.47
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (PubChem CID 138810126) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
PubChem CID138810126
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESO=C(c1cn2ccsc2n1)N1CCCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N4O3S/c24-18(15-12-23-8-9-27-19(23)20-15)22-5-1-4-21(6-7-22)11-14-2-3-16-17(10-14)26-13-25-16/h2-3,8-10,12H,1,4-7,11,13H2
InChIKeyDCVPCLBROXMEHB-UHFFFAOYSA-N
XLogP2.47
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 37321234
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (CID 138810126) is [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is O=C(c1cn2ccsc2n1)N1CCCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The InChIKey is DCVPCLBROXMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-18(15-12-23-8-9-27-19(23)20-15)22-5-1-4-21(6-7-22)11-14-2-3-16-17(10-14)26-13-25-16/h2-3,8-10,12H,1,4-7,11,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone has a molecular weight of 384.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is sourced from PubChem (CID 138810126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).