1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea

C24H23N5O2S — CID 58578025

IUPAC1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3c(C(=O)C[C@@H]4CN5CCC4CC5)nsc3c2)c1
InChIInChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-4-5-20-22(12-19)32-28-23(20)21(30)11-17-14-29-8-6-16(17)7-9-29/h1-5,10,12,16-17H,6-9,11,14H2,(H2,26,27,31)/t17-/m1/s1
InChIKeyJGXICIZSDWVPFZ-QGZVFWFLSA-N
MW445.55 g/mol
LogP4.73
Rot. Bonds5

About 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea

1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea (PubChem CID 58578025) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea
PubChem CID58578025
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3c(C(=O)C[C@@H]4CN5CCC4CC5)nsc3c2)c1
InChIInChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-4-5-20-22(12-19)32-28-23(20)21(30)11-17-14-29-8-6-16(17)7-9-29/h1-5,10,12,16-17H,6-9,11,14H2,(H2,26,27,31)/t17-/m1/s1
InChIKeyJGXICIZSDWVPFZ-QGZVFWFLSA-N
XLogP4.73
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile
CID 58578024
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 77215047
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(4-chloro-3-hydroxyphenyl)-3-(3-cyanophenyl)urea
CID 64789061
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
1-(3-cyanophenyl)-3-(4-formylphenyl)urea
CID 106912787
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
CID 87317320
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea (CID 58578025) is 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)Nc2ccc3c(C(=O)C[C@@H]4CN5CCC4CC5)nsc3c2)c1.
What is the InChIKey of 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea?
The InChIKey is JGXICIZSDWVPFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-4-5-20-22(12-19)32-28-23(20)21(30)11-17-14-29-8-6-16(17)7-9-29/h1-5,10,12,16-17H,6-9,11,14H2,(H2,26,27,31)/t17-/m1/s1.
What are the key properties of 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea?
1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea has a molecular weight of 445.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 58578025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).