1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea

C14H18N4O3S — CID 129331095

IUPAC1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea
SMILESCc1noc([C@@H](NC(=O)Nc2ccsc2)C2CCOCC2)n1
InChIInChI=1S/C14H18N4O3S/c1-9-15-13(21-18-9)12(10-2-5-20-6-3-10)17-14(19)16-11-4-7-22-8-11/h4,7-8,10,12H,2-3,5-6H2,1H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyIWGOGAIJSGFVBC-LBPRGKRZSA-N
MW322.39 g/mol
LogP2.73
Rot. Bonds4

About 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea

1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea (PubChem CID 129331095) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea
PubChem CID129331095
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea
SMILESCc1noc([C@@H](NC(=O)Nc2ccsc2)C2CCOCC2)n1
InChIInChI=1S/C14H18N4O3S/c1-9-15-13(21-18-9)12(10-2-5-20-6-3-10)17-14(19)16-11-4-7-22-8-11/h4,7-8,10,12H,2-3,5-6H2,1H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyIWGOGAIJSGFVBC-LBPRGKRZSA-N
XLogP2.73
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea (CID 129331095) is 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea is Cc1noc([C@@H](NC(=O)Nc2ccsc2)C2CCOCC2)n1.
What is the InChIKey of 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea?
The InChIKey is IWGOGAIJSGFVBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9-15-13(21-18-9)12(10-2-5-20-6-3-10)17-14(19)16-11-4-7-22-8-11/h4,7-8,10,12H,2-3,5-6H2,1H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea?
1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea has a molecular weight of 322.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 129331095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).