3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C16H16ClN7OS — CID 90748229

IUPAC3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESClC1Cc2ccccc2OC12CCN(c1nnc(-c3nn[nH]n3)s1)CC2
InChIInChI=1S/C16H16ClN7OS/c17-12-9-10-3-1-2-4-11(10)25-16(12)5-7-24(8-6-16)15-21-20-14(26-15)13-18-22-23-19-13/h1-4,12H,5-9H2,(H,18,19,22,23)
InChIKeyGEIYQLWRRHLQSO-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.30
Rot. Bonds2

About 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]

3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 90748229) has the molecular formula C16H16ClN7OS and a molecular weight of 389.87 g/mol. Its IUPAC name is 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID90748229
Molecular FormulaC16H16ClN7OS
Molecular Weight389.87 g/mol
Exact Mass389.08
IUPAC Name3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESClC1Cc2ccccc2OC12CCN(c1nnc(-c3nn[nH]n3)s1)CC2
InChIInChI=1S/C16H16ClN7OS/c17-12-9-10-3-1-2-4-11(10)25-16(12)5-7-24(8-6-16)15-21-20-14(26-15)13-18-22-23-19-13/h1-4,12H,5-9H2,(H,18,19,22,23)
InChIKeyGEIYQLWRRHLQSO-UHFFFAOYSA-N
XLogP2.30
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 90748229) is 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine] is ClC1Cc2ccccc2OC12CCN(c1nnc(-c3nn[nH]n3)s1)CC2.
What is the InChIKey of 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is GEIYQLWRRHLQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7OS/c17-12-9-10-3-1-2-4-11(10)25-16(12)5-7-24(8-6-16)15-21-20-14(26-15)13-18-22-23-19-13/h1-4,12H,5-9H2,(H,18,19,22,23).
What are the key properties of 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 389.87 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 90748229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).