1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea

C19H24N6O3 — CID 127962121

IUPAC1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)Nc2ccc3oc(N(C)C)nc3c2)cnn1C
InChIInChI=1S/C19H24N6O3/c1-11-13(10-20-25(11)4)17-14(7-8-27-17)22-18(26)21-12-5-6-16-15(9-12)23-19(28-16)24(2)3/h5-6,9-10,14,17H,7-8H2,1-4H3,(H2,21,22,26)/t14-,17+/m0/s1
InChIKeyZYOVOVXWJIVJSI-WMLDXEAASA-N
MW384.44 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea

1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 127962121) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID127962121
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)Nc2ccc3oc(N(C)C)nc3c2)cnn1C
InChIInChI=1S/C19H24N6O3/c1-11-13(10-20-25(11)4)17-14(7-8-27-17)22-18(26)21-12-5-6-16-15(9-12)23-19(28-16)24(2)3/h5-6,9-10,14,17H,7-8H2,1-4H3,(H2,21,22,26)/t14-,17+/m0/s1
InChIKeyZYOVOVXWJIVJSI-WMLDXEAASA-N
XLogP2.59
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea (CID 127962121) is 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea is Cc1c([C@H]2OCC[C@@H]2NC(=O)Nc2ccc3oc(N(C)C)nc3c2)cnn1C.
What is the InChIKey of 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is ZYOVOVXWJIVJSI-WMLDXEAASA-N. The full InChI is InChI=1S/C19H24N6O3/c1-11-13(10-20-25(11)4)17-14(7-8-27-17)22-18(26)21-12-5-6-16-15(9-12)23-19(28-16)24(2)3/h5-6,9-10,14,17H,7-8H2,1-4H3,(H2,21,22,26)/t14-,17+/m0/s1.
What are the key properties of 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea?
1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 384.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 127962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).