N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C21H24N2O3S — CID 87052842

IUPACN-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-26-17-7-5-14(6-8-17)10-20(24)23-13-15-11-16(23)12-18(15)22-21(25)19-4-3-9-27-19/h3-9,15-16,18H,2,10-13H2,1H3,(H,22,25)/t15-,16-,18-/m0/s1
InChIKeyDAPUDOHCXDJNIU-BQFCYCMXSA-N
MW384.50 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 87052842) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID87052842
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-26-17-7-5-14(6-8-17)10-20(24)23-13-15-11-16(23)12-18(15)22-21(25)19-4-3-9-27-19/h3-9,15-16,18H,2,10-13H2,1H3,(H,22,25)/t15-,16-,18-/m0/s1
InChIKeyDAPUDOHCXDJNIU-BQFCYCMXSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-ethoxyacetyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602249
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108555920
N-[2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602235
N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052826
(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 71836814
N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156601660
2-(4-ethoxyphenyl)-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 108553957
N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052824
2-(4-ethoxyphenyl)-N-(2-thiophen-2-ylcyclopropyl)acetamide
CID 110741722
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
N-[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108555909
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8554666

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 87052842) is N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is CCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is DAPUDOHCXDJNIU-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-26-17-7-5-14(6-8-17)10-20(24)23-13-15-11-16(23)12-18(15)22-21(25)19-4-3-9-27-19/h3-9,15-16,18H,2,10-13H2,1H3,(H,22,25)/t15-,16-,18-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87052842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).