1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea

C26H32N4O3S — CID 69252388

IUPAC1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2ccc3c(c2)OCCO3)CC1)c1csc2ccccc12
InChIInChI=1S/C26H32N4O3S/c27-26(31)30(22-19-34-25-7-2-1-6-21(22)25)13-4-3-10-28-11-5-12-29(15-14-28)20-8-9-23-24(18-20)33-17-16-32-23/h1-2,6-9,18-19H,3-5,10-17H2,(H2,27,31)
InChIKeyIJHUVVLWELJGKB-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.55
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea

1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 69252388) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID69252388
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2ccc3c(c2)OCCO3)CC1)c1csc2ccccc12
InChIInChI=1S/C26H32N4O3S/c27-26(31)30(22-19-34-25-7-2-1-6-21(22)25)13-4-3-10-28-11-5-12-29(15-14-28)20-8-9-23-24(18-20)33-17-16-32-23/h1-2,6-9,18-19H,3-5,10-17H2,(H2,27,31)
InChIKeyIJHUVVLWELJGKB-UHFFFAOYSA-N
XLogP4.55
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(1-benzothiophen-3-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylazetidine-2-carboxamide
CID 49795268
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide
CID 72937606
N-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxamide
CID 145978974
1-(1-Benzothiophen-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 2816299
1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 2811402
1-(1-benzothiophen-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 2816290
1-(4-Ethoxyphenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 9935049
N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 19738074
1-[4-[4-(6-Fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 59121849
1-[4-[4-(6-Fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 59121850
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)ethyl-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 46663092
1-(1-Benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea
CID 112826086

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea (CID 69252388) is 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea is NC(=O)N(CCCCN1CCCN(c2ccc3c(c2)OCCO3)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is IJHUVVLWELJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c27-26(31)30(22-19-34-25-7-2-1-6-21(22)25)13-4-3-10-28-11-5-12-29(15-14-28)20-8-9-23-24(18-20)33-17-16-32-23/h1-2,6-9,18-19H,3-5,10-17H2,(H2,27,31).
What are the key properties of 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 480.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 69252388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).