1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one

C18H20N2O2S — CID 164693461

IUPAC1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(Cc3nccs3)CC2)Oc2ccccc21
InChIInChI=1S/C18H20N2O2S/c21-15-12-18(22-16-5-2-1-4-14(15)16)6-3-9-20(10-7-18)13-17-19-8-11-23-17/h1-2,4-5,8,11H,3,6-7,9-10,12-13H2
InChIKeyCIVJKYFNLVGCRL-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.53
Rot. Bonds2

About 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one

1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164693461) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164693461
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(Cc3nccs3)CC2)Oc2ccccc21
InChIInChI=1S/C18H20N2O2S/c21-15-12-18(22-16-5-2-1-4-14(15)16)6-3-9-20(10-7-18)13-17-19-8-11-23-17/h1-2,4-5,8,11H,3,6-7,9-10,12-13H2
InChIKeyCIVJKYFNLVGCRL-UHFFFAOYSA-N
XLogP3.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694401
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
CID 166599635
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
N,N-dimethyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131639689
4-(4-fluorophenyl)-10-(1,3-thiazol-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986244
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 165421473
N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131663503
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148

Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one (CID 164693461) is 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one is O=C1CC2(CCCN(Cc3nccs3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is CIVJKYFNLVGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-15-12-18(22-16-5-2-1-4-14(15)16)6-3-9-20(10-7-18)13-17-19-8-11-23-17/h1-2,4-5,8,11H,3,6-7,9-10,12-13H2.
What are the key properties of 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one?
1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 328.44 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164693461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).