1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one

C10H13N5O4S2 — CID 70529745

IUPAC1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one
SMILESCn1ccn(-c2nnc(S(=O)(=O)N3CCOCC3)s2)c1=O
InChIInChI=1S/C10H13N5O4S2/c1-13-2-3-15(10(13)16)8-11-12-9(20-8)21(17,18)14-4-6-19-7-5-14/h2-3H,4-7H2,1H3
InChIKeyYBMQRUCBTYPRFX-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.95
Rot. Bonds3

About 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one

1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one (PubChem CID 70529745) has the molecular formula C10H13N5O4S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one
PubChem CID70529745
Molecular FormulaC10H13N5O4S2
Molecular Weight331.38 g/mol
Exact Mass331.04
IUPAC Name1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one
SMILESCn1ccn(-c2nnc(S(=O)(=O)N3CCOCC3)s2)c1=O
InChIInChI=1S/C10H13N5O4S2/c1-13-2-3-15(10(13)16)8-11-12-9(20-8)21(17,18)14-4-6-19-7-5-14/h2-3H,4-7H2,1H3
InChIKeyYBMQRUCBTYPRFX-UHFFFAOYSA-N
XLogP-0.95
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one?
The IUPAC name of 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one (CID 70529745) is 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one.
What is the SMILES notation for 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one?
The canonical SMILES for 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one is Cn1ccn(-c2nnc(S(=O)(=O)N3CCOCC3)s2)c1=O.
What is the InChIKey of 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one?
The InChIKey is YBMQRUCBTYPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S2/c1-13-2-3-15(10(13)16)8-11-12-9(20-8)21(17,18)14-4-6-19-7-5-14/h2-3H,4-7H2,1H3.
What are the key properties of 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one?
1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one has a molecular weight of 331.38 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)imidazol-2-one is sourced from PubChem (CID 70529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).