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

C15H18N4O2S — CID 125166204

IUPAC1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1nnc(CCNC(=O)Nc2ccc3c(c2)C[C@H](C)O3)s1
InChIInChI=1S/C15H18N4O2S/c1-9-7-11-8-12(3-4-13(11)21-9)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,8-9H,5-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyMIKLULROCTWEAY-VIFPVBQESA-N
MW318.40 g/mol
LogP2.53
Rot. Bonds4

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

1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (PubChem CID 125166204) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
PubChem CID125166204
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1nnc(CCNC(=O)Nc2ccc3c(c2)C[C@H](C)O3)s1
InChIInChI=1S/C15H18N4O2S/c1-9-7-11-8-12(3-4-13(11)21-9)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,8-9H,5-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyMIKLULROCTWEAY-VIFPVBQESA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (CID 125166204) is 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is Cc1nnc(CCNC(=O)Nc2ccc3c(c2)C[C@H](C)O3)s1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The InChIKey is MIKLULROCTWEAY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-7-11-8-12(3-4-13(11)21-9)17-15(20)16-6-5-14-19-18-10(2)22-14/h3-4,8-9H,5-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea has a molecular weight of 318.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is sourced from PubChem (CID 125166204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).