1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea

C23H28N4O2S — CID 143381799

IUPAC1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1CCN(CC2=CCC=C(Oc3nc4ccccc4s3)C=C2)CC1
InChIInChI=1S/C23H28N4O2S/c1-2-24-22(28)25-18-12-14-27(15-13-18)16-17-6-5-7-19(11-10-17)29-23-26-20-8-3-4-9-21(20)30-23/h3-4,6-11,18H,2,5,12-16H2,1H3,(H2,24,25,28)
InChIKeyCJVHGNHTLWUVJO-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.23
Rot. Bonds6

About 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea

1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea (PubChem CID 143381799) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea
PubChem CID143381799
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1CCN(CC2=CCC=C(Oc3nc4ccccc4s3)C=C2)CC1
InChIInChI=1S/C23H28N4O2S/c1-2-24-22(28)25-18-12-14-27(15-13-18)16-17-6-5-7-19(11-10-17)29-23-26-20-8-3-4-9-21(20)30-23/h3-4,6-11,18H,2,5,12-16H2,1H3,(H2,24,25,28)
InChIKeyCJVHGNHTLWUVJO-UHFFFAOYSA-N
XLogP4.23
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea with MolForge

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Related Compounds

2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole
CID 143381704
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3-(2-ethoxyphenyl)urea
CID 23609690
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea?
The IUPAC name of 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea (CID 143381799) is 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea is CCNC(=O)NC1CCN(CC2=CCC=C(Oc3nc4ccccc4s3)C=C2)CC1.
What is the InChIKey of 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea?
The InChIKey is CJVHGNHTLWUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-24-22(28)25-18-12-14-27(15-13-18)16-17-6-5-7-19(11-10-17)29-23-26-20-8-3-4-9-21(20)30-23/h3-4,6-11,18H,2,5,12-16H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea?
1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea has a molecular weight of 424.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea is sourced from PubChem (CID 143381799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).