2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C21H29N5O4 — CID 170248135

IUPAC2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc(C(C)C(=O)N2CCC[C@H]2c2ncc(C(=O)N3CCCC(C)C3)[nH]2)on1
InChIInChI=1S/C21H29N5O4/c1-13-6-4-8-25(12-13)21(28)15-11-22-19(23-15)16-7-5-9-26(16)20(27)14(2)17-10-18(29-3)24-30-17/h10-11,13-14,16H,4-9,12H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1
InChIKeyKBQGFMGOKGPOMT-XUJLQICISA-N
MW415.49 g/mol
LogP2.75
Rot. Bonds5

About 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 170248135) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID170248135
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc(C(C)C(=O)N2CCC[C@H]2c2ncc(C(=O)N3CCCC(C)C3)[nH]2)on1
InChIInChI=1S/C21H29N5O4/c1-13-6-4-8-25(12-13)21(28)15-11-22-19(23-15)16-7-5-9-26(16)20(27)14(2)17-10-18(29-3)24-30-17/h10-11,13-14,16H,4-9,12H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1
InChIKeyKBQGFMGOKGPOMT-XUJLQICISA-N
XLogP2.75
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620310
1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 156873496
methyl N-[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[8-[2-[(2R)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 56652595
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
methyl N-[3-methyl-1-oxo-1-[2-(5-pent-2-en-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 90933266
1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90910603
(2-methyl-1H-imidazol-5-yl)-[(3R)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95765310
(4-methoxy-1H-indol-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 138496983
methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate
CID 130414861
5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
CID 67146197
1-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95051971
2-[(2R)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propanoyl]pyrrolidin-2-yl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 135963347

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 170248135) is 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is COc1cc(C(C)C(=O)N2CCC[C@H]2c2ncc(C(=O)N3CCCC(C)C3)[nH]2)on1.
What is the InChIKey of 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is KBQGFMGOKGPOMT-XUJLQICISA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13-6-4-8-25(12-13)21(28)15-11-22-19(23-15)16-7-5-9-26(16)20(27)14(2)17-10-18(29-3)24-30-17/h10-11,13-14,16H,4-9,12H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1.
What are the key properties of 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 415.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 170248135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).