CID 143888780

C20H30N3O4S+ — CID 143888780

IUPAC—
SMILESC[S+](=O)(O)c1ccc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-28(25,26)19-8-6-17(7-9-19)27-18-14-23(15-18)20(24)22-11-3-10-21(12-13-22)16-4-2-5-16/h6-9,16,18H,2-5,10-15H2,1H3/p+1
InChIKeyUINVIADTTJTUOL-UHFFFAOYSA-O
MW408.54 g/mol
LogP2.39
Rot. Bonds4

About CID 143888780

CID 143888780 (PubChem CID 143888780) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol.

Molecular Properties

Compound NameCID 143888780
PubChem CID143888780
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name—
SMILESC[S+](=O)(O)c1ccc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C20H29N3O4S/c1-28(25,26)19-8-6-17(7-9-19)27-18-14-23(15-18)20(24)22-11-3-10-21(12-13-22)16-4-2-5-16/h6-9,16,18H,2-5,10-15H2,1H3/p+1
InChIKeyUINVIADTTJTUOL-UHFFFAOYSA-O
XLogP2.39
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(4-methylphenoxy)azetidin-1-yl]methanone;ethane
CID 143888790
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(5-methoxy-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 58243445
6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one
CID 58243428
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone
CID 58243453
4-[[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxymethyl]benzamide
CID 123148142
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 58243416
1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-3-carboxamide
CID 67057849
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
3-[[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxymethyl]benzamide
CID 123742636
4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
CID 58243374
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 91469408

Frequently Asked Questions

What is the IUPAC name of CID 143888780?
The IUPAC name of CID 143888780 (CID 143888780) is not available.
What is the SMILES notation for CID 143888780?
The canonical SMILES for CID 143888780 is C[S+](=O)(O)c1ccc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cc1.
What is the InChIKey of CID 143888780?
The InChIKey is UINVIADTTJTUOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O4S/c1-28(25,26)19-8-6-17(7-9-19)27-18-14-23(15-18)20(24)22-11-3-10-21(12-13-22)16-4-2-5-16/h6-9,16,18H,2-5,10-15H2,1H3/p+1.
What are the key properties of CID 143888780?
CID 143888780 has a molecular weight of 408.54 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143888780 is sourced from PubChem (CID 143888780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).