N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide

C22H25N3O2S — CID 98874869

IUPACN-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1sccc1C1CC1
InChIInChI=1S/C22H25N3O2S/c26-21(20-19(9-11-28-20)15-6-7-15)23-12-18-14-25(17-8-10-24(18)13-17)22(27)16-4-2-1-3-5-16/h1-5,9,11,15,17-18H,6-8,10,12-14H2,(H,23,26)/t17-,18+/m0/s1
InChIKeyYUOHLUFIVZDSMG-ZWKOTPCHSA-N
MW395.53 g/mol
LogP2.95
Rot. Bonds5

About N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide

N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide (PubChem CID 98874869) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
PubChem CID98874869
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1sccc1C1CC1
InChIInChI=1S/C22H25N3O2S/c26-21(20-19(9-11-28-20)15-6-7-15)23-12-18-14-25(17-8-10-24(18)13-17)22(27)16-4-2-1-3-5-16/h1-5,9,11,15,17-18H,6-8,10,12-14H2,(H,23,26)/t17-,18+/m0/s1
InChIKeyYUOHLUFIVZDSMG-ZWKOTPCHSA-N
XLogP2.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
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
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
(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
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 98874926
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
CID 98874877
N-(2-aminoethyl)-3-cyclopropylthiophene-2-carboxamide;hydrochloride
CID 119383881
[(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
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 86771111

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide?
The IUPAC name of N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide (CID 98874869) is N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide is O=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1sccc1C1CC1.
What is the InChIKey of N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide?
The InChIKey is YUOHLUFIVZDSMG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(20-19(9-11-28-20)15-6-7-15)23-12-18-14-25(17-8-10-24(18)13-17)22(27)16-4-2-1-3-5-16/h1-5,9,11,15,17-18H,6-8,10,12-14H2,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide?
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide is sourced from PubChem (CID 98874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).