5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one

C20H27N3OS — CID 110202211

IUPAC5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESCc1ncsc1CN1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-16-19(25-15-22-16)14-23-12-8-3-2-7-11-21-20(24)13-18(23)17-9-5-4-6-10-17/h4-6,9-10,15,18H,2-3,7-8,11-14H2,1H3,(H,21,24)
InChIKeyVMDDLXYTKZSGCD-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.08
Rot. Bonds3

About 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one

5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (PubChem CID 110202211) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
PubChem CID110202211
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESCc1ncsc1CN1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-16-19(25-15-22-16)14-23-12-8-3-2-7-11-21-20(24)13-18(23)17-9-5-4-6-10-17/h4-6,9-10,15,18H,2-3,7-8,11-14H2,1H3,(H,21,24)
InChIKeyVMDDLXYTKZSGCD-UHFFFAOYSA-N
XLogP4.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (CID 110202211) is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is Cc1ncsc1CN1CCCCCCNC(=O)CC1c1ccccc1.
What is the InChIKey of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The InChIKey is VMDDLXYTKZSGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16-19(25-15-22-16)14-23-12-8-3-2-7-11-21-20(24)13-18(23)17-9-5-4-6-10-17/h4-6,9-10,15,18H,2-3,7-8,11-14H2,1H3,(H,21,24).
What are the key properties of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one has a molecular weight of 357.52 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110202211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).