3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea

C19H23N5O3S — CID 58256752

IUPAC3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(N(C)C)nc1)CCC2
InChIInChI=1S/C19H23N5O3S/c1-23(2)14-9-8-11(10-20-14)15(25)12-6-5-7-13-17(16(12)26)28-18(21-13)22-19(27)24(3)4/h8-10,12H,5-7H2,1-4H3,(H,21,22,27)
InChIKeyOWSAUZFUBRUTDG-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.72
Rot. Bonds4

About 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea

3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea (PubChem CID 58256752) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
PubChem CID58256752
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(N(C)C)nc1)CCC2
InChIInChI=1S/C19H23N5O3S/c1-23(2)14-9-8-11(10-20-14)15(25)12-6-5-7-13-17(16(12)26)28-18(21-13)22-19(27)24(3)4/h8-10,12H,5-7H2,1-4H3,(H,21,22,27)
InChIKeyOWSAUZFUBRUTDG-UHFFFAOYSA-N
XLogP2.72
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea (CID 58256752) is 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(N(C)C)nc1)CCC2.
What is the InChIKey of 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea?
The InChIKey is OWSAUZFUBRUTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-23(2)14-9-8-11(10-20-14)15(25)12-6-5-7-13-17(16(12)26)28-18(21-13)22-19(27)24(3)4/h8-10,12H,5-7H2,1-4H3,(H,21,22,27).
What are the key properties of 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea?
3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea has a molecular weight of 401.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 58256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).