1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea

C19H29N5O5 — CID 54643775

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO
InChIInChI=1S/C19H29N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h4-5,14-16,25H,6-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16-/m1/s1
InChIKeyQKJIXQBKLPFZFO-BZUAXINKSA-N
MW407.47 g/mol
LogP0.26
Rot. Bonds5

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea (PubChem CID 54643775) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
PubChem CID54643775
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO
InChIInChI=1S/C19H29N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h4-5,14-16,25H,6-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16-/m1/s1
InChIKeyQKJIXQBKLPFZFO-BZUAXINKSA-N
XLogP0.26
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea with MolForge

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Related Compounds

1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638626
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643515
1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643517
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54640793
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpiperidin-4-yl)urea
CID 52887488
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54640133
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54639819
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide
CID 54643900
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide
CID 54639072
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54642946
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54642921
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea (CID 54643775) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea is Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea?
The InChIKey is QKJIXQBKLPFZFO-BZUAXINKSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h4-5,14-16,25H,6-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16-/m1/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea has a molecular weight of 407.47 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea is sourced from PubChem (CID 54643775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).