1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea

C16H27N5O2S — CID 46992982

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea
SMILESCc1nsc(NC(=O)NCC2(N3CCOCC3)CCCCCC2)n1
InChIInChI=1S/C16H27N5O2S/c1-13-18-15(24-20-13)19-14(22)17-12-16(6-4-2-3-5-7-16)21-8-10-23-11-9-21/h2-12H2,1H3,(H2,17,18,19,20,22)
InChIKeyNUEVIZGPQYIXBP-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea

1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea (PubChem CID 46992982) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea
PubChem CID46992982
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea
SMILESCc1nsc(NC(=O)NCC2(N3CCOCC3)CCCCCC2)n1
InChIInChI=1S/C16H27N5O2S/c1-13-18-15(24-20-13)19-14(22)17-12-16(6-4-2-3-5-7-16)21-8-10-23-11-9-21/h2-12H2,1H3,(H2,17,18,19,20,22)
InChIKeyNUEVIZGPQYIXBP-UHFFFAOYSA-N
XLogP2.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea (CID 46992982) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea is Cc1nsc(NC(=O)NCC2(N3CCOCC3)CCCCCC2)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea?
The InChIKey is NUEVIZGPQYIXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-13-18-15(24-20-13)19-14(22)17-12-16(6-4-2-3-5-7-16)21-8-10-23-11-9-21/h2-12H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea has a molecular weight of 353.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1-morpholin-4-ylcycloheptyl)methyl]urea is sourced from PubChem (CID 46992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).