cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

C23H27N3O2S — CID 98886346

IUPACcis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)s1
InChIInChI=1S/C23H27N3O2S/c1-15-7-8-21(29-15)19-11-20(19)22(27)24-12-18-14-26(17-9-10-25(18)13-17)23(28)16-5-3-2-4-6-16/h2-8,17-20H,9-14H2,1H3,(H,24,27)/t17-,18+,19+,20-/m0/s1
InChIKeyQMJDKEWSIOUWIM-NMLBUPMWSA-N
MW409.56 g/mol
LogP2.88
Rot. Bonds5

About cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 98886346) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID98886346
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Namecis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)s1
InChIInChI=1S/C23H27N3O2S/c1-15-7-8-21(29-15)19-11-20(19)22(27)24-12-18-14-26(17-9-10-25(18)13-17)23(28)16-5-3-2-4-6-16/h2-8,17-20H,9-14H2,1H3,(H,24,27)/t17-,18+,19+,20-/m0/s1
InChIKeyQMJDKEWSIOUWIM-NMLBUPMWSA-N
XLogP2.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 98874891
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
N-(2-hydroxy-3-phenylpropyl)-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 111102637
N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide
CID 167822071
trans-(1R,2R)-N-[[2-(methoxymethyl)phenyl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 95159086
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
CID 98874877
[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 98874926
[(2R,5S)-2-[[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 97331395

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 98886346) is cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is Cc1ccc([C@@H]2C[C@@H]2C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)s1.
What is the InChIKey of cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is QMJDKEWSIOUWIM-NMLBUPMWSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-7-8-21(29-15)19-11-20(19)22(27)24-12-18-14-26(17-9-10-25(18)13-17)23(28)16-5-3-2-4-6-16/h2-8,17-20H,9-14H2,1H3,(H,24,27)/t17-,18+,19+,20-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 98886346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).