N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C18H26N6O3 — CID 72917744

IUPACN-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)CN1Cc1cnc[nH]1
InChIInChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)16-7-13(9-24(16)10-14-8-19-11-20-14)21-17(25)15-6-12(3)27-22-15/h6,8,11,13,16H,4-5,7,9-10H2,1-3H3,(H,19,20)(H,21,25)/t13-,16+/m1/s1
InChIKeyWVFDDTCWTNYBHJ-CJNGLKHVSA-N
MW374.45 g/mol
LogP0.95
Rot. Bonds7

About N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 72917744) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID72917744
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)CN1Cc1cnc[nH]1
InChIInChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)16-7-13(9-24(16)10-14-8-19-11-20-14)21-17(25)15-6-12(3)27-22-15/h6,8,11,13,16H,4-5,7,9-10H2,1-3H3,(H,19,20)(H,21,25)/t13-,16+/m1/s1
InChIKeyWVFDDTCWTNYBHJ-CJNGLKHVSA-N
XLogP0.95
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 72917744) is N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)CN1Cc1cnc[nH]1.
What is the InChIKey of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WVFDDTCWTNYBHJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)16-7-13(9-24(16)10-14-8-19-11-20-14)21-17(25)15-6-12(3)27-22-15/h6,8,11,13,16H,4-5,7,9-10H2,1-3H3,(H,19,20)(H,21,25)/t13-,16+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 72917744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).