1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea

C16H27N5O4S — CID 91920597

IUPAC1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C16H27N5O4S/c1-12(2)18-16(22)21(13-4-6-25-7-5-13)14-8-20(9-14)26(23,24)15-10-19(3)11-17-15/h10-14H,4-9H2,1-3H3,(H,18,22)
InChIKeyBSWHNRUCIYQVRV-UHFFFAOYSA-N
MW385.49 g/mol
LogP0.39
Rot. Bonds5

About 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea

1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea (PubChem CID 91920597) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
PubChem CID91920597
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Name1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C16H27N5O4S/c1-12(2)18-16(22)21(13-4-6-25-7-5-13)14-8-20(9-14)26(23,24)15-10-19(3)11-17-15/h10-14H,4-9H2,1-3H3,(H,18,22)
InChIKeyBSWHNRUCIYQVRV-UHFFFAOYSA-N
XLogP0.39
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea (CID 91920597) is 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea is CC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)c2cn(C)cn2)C1.
What is the InChIKey of 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The InChIKey is BSWHNRUCIYQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-12(2)18-16(22)21(13-4-6-25-7-5-13)14-8-20(9-14)26(23,24)15-10-19(3)11-17-15/h10-14H,4-9H2,1-3H3,(H,18,22).
What are the key properties of 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea has a molecular weight of 385.49 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea is sourced from PubChem (CID 91920597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).