5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide

C22H22Cl2N4O4 — CID 118475859

IUPAC5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)N)o2)cc1OCC1CC1
InChIInChI=1S/C22H22Cl2N4O4/c1-11(25)20-19(21(29)27-18-14(23)8-26-9-15(18)24)28-22(32-20)13-5-6-16(30-2)17(7-13)31-10-12-3-4-12/h5-9,11-12H,3-4,10,25H2,1-2H3,(H,26,27,29)/t11-/m0/s1
InChIKeyHRWFJWXRIMFNLV-NSHDSACASA-N
MW477.35 g/mol
LogP5.11
Rot. Bonds8

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide (PubChem CID 118475859) has the molecular formula C22H22Cl2N4O4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
PubChem CID118475859
Molecular FormulaC22H22Cl2N4O4
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)N)o2)cc1OCC1CC1
InChIInChI=1S/C22H22Cl2N4O4/c1-11(25)20-19(21(29)27-18-14(23)8-26-9-15(18)24)28-22(32-20)13-5-6-16(30-2)17(7-13)31-10-12-3-4-12/h5-9,11-12H,3-4,10,25H2,1-2H3,(H,26,27,29)/t11-/m0/s1
InChIKeyHRWFJWXRIMFNLV-NSHDSACASA-N
XLogP5.11
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 175332398
[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 158017359
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017
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]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 174981581
5-[(1S)-1-aminoethyl]-N-(4-carbamoylphenyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 118475884
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]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 141463914
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174981277
methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 118934824

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide (CID 118475859) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)N)o2)cc1OCC1CC1.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HRWFJWXRIMFNLV-NSHDSACASA-N. The full InChI is InChI=1S/C22H22Cl2N4O4/c1-11(25)20-19(21(29)27-18-14(23)8-26-9-15(18)24)28-22(32-20)13-5-6-16(30-2)17(7-13)31-10-12-3-4-12/h5-9,11-12H,3-4,10,25H2,1-2H3,(H,26,27,29)/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide has a molecular weight of 477.35 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).