1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea

C16H26N2O3S — CID 124594665

IUPAC1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(C[C@@H](C)NC(=O)NCC2(CO)CCOCC2)s1
InChIInChI=1S/C16H26N2O3S/c1-12(9-14-4-3-13(2)22-14)18-15(20)17-10-16(11-19)5-7-21-8-6-16/h3-4,12,19H,5-11H2,1-2H3,(H2,17,18,20)/t12-/m1/s1
InChIKeyKKECQZXGTYOXGW-GFCCVEGCSA-N
MW326.46 g/mol
LogP2.08
Rot. Bonds6

About 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea

1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea (PubChem CID 124594665) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
PubChem CID124594665
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
SMILESCc1ccc(C[C@@H](C)NC(=O)NCC2(CO)CCOCC2)s1
InChIInChI=1S/C16H26N2O3S/c1-12(9-14-4-3-13(2)22-14)18-15(20)17-10-16(11-19)5-7-21-8-6-16/h3-4,12,19H,5-11H2,1-2H3,(H2,17,18,20)/t12-/m1/s1
InChIKeyKKECQZXGTYOXGW-GFCCVEGCSA-N
XLogP2.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea (CID 124594665) is 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea is Cc1ccc(C[C@@H](C)NC(=O)NCC2(CO)CCOCC2)s1.
What is the InChIKey of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
The InChIKey is KKECQZXGTYOXGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12(9-14-4-3-13(2)22-14)18-15(20)17-10-16(11-19)5-7-21-8-6-16/h3-4,12,19H,5-11H2,1-2H3,(H2,17,18,20)/t12-/m1/s1.
What are the key properties of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea?
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea has a molecular weight of 326.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea is sourced from PubChem (CID 124594665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).