N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide

C16H18N4O3 — CID 167864299

IUPACN-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)c2cccc(CO)c2)C1)c1cnc[nH]1
InChIInChI=1S/C16H18N4O3/c21-9-11-2-1-3-12(6-11)16(23)20-5-4-13(8-20)19-15(22)14-7-17-10-18-14/h1-3,6-7,10,13,21H,4-5,8-9H2,(H,17,18)(H,19,22)/t13-/m0/s1
InChIKeyMIJVHJQFCMIAIR-ZDUSSCGKSA-N
MW314.35 g/mol
LogP0.55
Rot. Bonds4

About N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide

N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 167864299) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide
PubChem CID167864299
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)c2cccc(CO)c2)C1)c1cnc[nH]1
InChIInChI=1S/C16H18N4O3/c21-9-11-2-1-3-12(6-11)16(23)20-5-4-13(8-20)19-15(22)14-7-17-10-18-14/h1-3,6-7,10,13,21H,4-5,8-9H2,(H,17,18)(H,19,22)/t13-/m0/s1
InChIKeyMIJVHJQFCMIAIR-ZDUSSCGKSA-N
XLogP0.55
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1H-imidazole-5-carboxamide
CID 171628019
2-amino-N-[(3R)-1-[4-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 139580477
N-(1-cyclopentylpiperidin-3-yl)-1H-imidazole-5-carboxamide
CID 118773701
3-(dimethylamino)-N-[(3R)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 96997991
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
N-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1H-imidazole-5-carboxamide
CID 125130512
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]propanamide
CID 95051620
N-[(3R)-1-[3-[6-(dimethylamino)pyrazin-2-yl]benzoyl]pyrrolidin-3-yl]acetamide
CID 125445185
N-[1-(3-methylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554529
N-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzamide
CID 166192357

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide (CID 167864299) is N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide is O=C(N[C@H]1CCN(C(=O)c2cccc(CO)c2)C1)c1cnc[nH]1.
What is the InChIKey of N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is MIJVHJQFCMIAIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-9-11-2-1-3-12(6-11)16(23)20-5-4-13(8-20)19-15(22)14-7-17-10-18-14/h1-3,6-7,10,13,21H,4-5,8-9H2,(H,17,18)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide?
N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 167864299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).