N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide

C18H21N5O3 — CID 167840382

IUPACN-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2COC(CNc3nc4ccccc4o3)C2)c1
InChIInChI=1S/C18H21N5O3/c1-23-9-15(21-11-23)17(24)19-7-12-6-13(25-10-12)8-20-18-22-14-4-2-3-5-16(14)26-18/h2-5,9,11-13H,6-8,10H2,1H3,(H,19,24)(H,20,22)
InChIKeyALUKANAVWFFBMK-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.81
Rot. Bonds6

About N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide

N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide (PubChem CID 167840382) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide
PubChem CID167840382
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2COC(CNc3nc4ccccc4o3)C2)c1
InChIInChI=1S/C18H21N5O3/c1-23-9-15(21-11-23)17(24)19-7-12-6-13(25-10-12)8-20-18-22-14-4-2-3-5-16(14)26-18/h2-5,9,11-13H,6-8,10H2,1H3,(H,19,24)(H,20,22)
InChIKeyALUKANAVWFFBMK-UHFFFAOYSA-N
XLogP1.81
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide
CID 166433106
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 97338006
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-4-methylbenzamide
CID 144993930
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,3-benzoxazol-2-amine
CID 71879901
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol
CID 144993937
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
N-[(3,3-difluoro-1-methylpyrrolidin-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 166810447
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide (CID 167840382) is N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCC2COC(CNc3nc4ccccc4o3)C2)c1.
What is the InChIKey of N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is ALUKANAVWFFBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-23-9-15(21-11-23)17(24)19-7-12-6-13(25-10-12)8-20-18-22-14-4-2-3-5-16(14)26-18/h2-5,9,11-13H,6-8,10H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide?
N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 167840382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).