1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

C15H18N4O2S — CID 164633831

IUPAC1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1ccc2c(c1)[C@@H](NC(=O)NCCc1nnc(C)s1)CO2
InChIInChI=1S/C15H18N4O2S/c1-9-3-4-13-11(7-9)12(8-21-13)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyXUBVREFWOOOTMT-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.13
Rot. Bonds4

About 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (PubChem CID 164633831) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
PubChem CID164633831
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1ccc2c(c1)[C@@H](NC(=O)NCCc1nnc(C)s1)CO2
InChIInChI=1S/C15H18N4O2S/c1-9-3-4-13-11(7-9)12(8-21-13)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyXUBVREFWOOOTMT-LBPRGKRZSA-N
XLogP2.13
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (CID 164633831) is 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is Cc1ccc2c(c1)[C@@H](NC(=O)NCCc1nnc(C)s1)CO2.
What is the InChIKey of 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The InChIKey is XUBVREFWOOOTMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-3-4-13-11(7-9)12(8-21-13)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,17,20)/t12-/m0/s1.
What are the key properties of 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea has a molecular weight of 318.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is sourced from PubChem (CID 164633831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).