(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone

C18H19ClN4OS — CID 131688181

IUPAC(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone
SMILESC=CCN1CC2(CCN(C(=O)c3csnn3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN4OS/c1-2-7-23-12-18(14-10-13(19)3-4-16(14)23)5-8-22(9-6-18)17(24)15-11-25-21-20-15/h2-4,10-11H,1,5-9,12H2
InChIKeyURJIKCBNXUNBTM-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.37
Rot. Bonds3

About (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone

(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone (PubChem CID 131688181) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone
PubChem CID131688181
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone
SMILESC=CCN1CC2(CCN(C(=O)c3csnn3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN4OS/c1-2-7-23-12-18(14-10-13(19)3-4-16(14)23)5-8-22(9-6-18)17(24)15-11-25-21-20-15/h2-4,10-11H,1,5-9,12H2
InChIKeyURJIKCBNXUNBTM-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone (CID 131688181) is (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone is C=CCN1CC2(CCN(C(=O)c3csnn3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is URJIKCBNXUNBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-2-7-23-12-18(14-10-13(19)3-4-16(14)23)5-8-22(9-6-18)17(24)15-11-25-21-20-15/h2-4,10-11H,1,5-9,12H2.
What are the key properties of (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone?
(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 374.90 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131688181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).