5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide

C22H24Cl2N4O4 — CID 174981581

IUPAC5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)N)o2)cc1OCC
InChIInChI=1S/C22H24Cl2N4O4/c1-4-30-17-7-6-13(8-18(17)31-5-2)22-28-19(20(32-22)12(3)25)21(29)27-9-14-15(23)10-26-11-16(14)24/h6-8,10-12H,4-5,9,25H2,1-3H3,(H,27,29)
InChIKeyBFSGMYCOTXSNKI-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.79
Rot. Bonds9

About 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide

5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 174981581) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID174981581
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Name5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)N)o2)cc1OCC
InChIInChI=1S/C22H24Cl2N4O4/c1-4-30-17-7-6-13(8-18(17)31-5-2)22-28-19(20(32-22)12(3)25)21(29)27-9-14-15(23)10-26-11-16(14)24/h6-8,10-12H,4-5,9,25H2,1-3H3,(H,27,29)
InChIKeyBFSGMYCOTXSNKI-UHFFFAOYSA-N
XLogP4.79
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
CID 158911618
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948
5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 118471121
6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 118475815
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981290
5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981215
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981696
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide (CID 174981581) is 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide is CCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)N)o2)cc1OCC.
What is the InChIKey of 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BFSGMYCOTXSNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-4-30-17-7-6-13(8-18(17)31-5-2)22-28-19(20(32-22)12(3)25)21(29)27-9-14-15(23)10-26-11-16(14)24/h6-8,10-12H,4-5,9,25H2,1-3H3,(H,27,29).
What are the key properties of 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide?
5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 479.36 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174981581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).