(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone

C18H22N4O5S2 — CID 172884491

IUPAC(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone
SMILESCc1nc(C(=O)N2CCCOC3(C2)CN(S(=O)(=O)c2cccnc2)CCO3)cs1
InChIInChI=1S/C18H22N4O5S2/c1-14-20-16(11-28-14)17(23)21-6-3-8-26-18(12-21)13-22(7-9-27-18)29(24,25)15-4-2-5-19-10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3
InChIKeyFGYVBWBVACVLSD-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.13
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone

(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone (PubChem CID 172884491) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone
PubChem CID172884491
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone
SMILESCc1nc(C(=O)N2CCCOC3(C2)CN(S(=O)(=O)c2cccnc2)CCO3)cs1
InChIInChI=1S/C18H22N4O5S2/c1-14-20-16(11-28-14)17(23)21-6-3-8-26-18(12-21)13-22(7-9-27-18)29(24,25)15-4-2-5-19-10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3
InChIKeyFGYVBWBVACVLSD-UHFFFAOYSA-N
XLogP1.13
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-cyclohexylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 171318311
N-(2,4-difluorophenyl)-8-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-4-carboxamide
CID 172884458
N,N,2-trimethyl-4-pyridin-3-ylsulfonylmorpholine-2-carboxamide
CID 110253727
8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecane
CID 172884486
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571
2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane
CID 71871364
[4-(2-fluorophenyl)sulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-(1,3-oxazol-5-yl)methanone
CID 172884734
(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;hydrochloride
CID 67291637
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
(2-methyl-1,3-thiazol-4-yl)-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658059
1-(4-cyclohexylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)-2-pyridin-3-ylethanone
CID 171318562
(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131685967

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone (CID 172884491) is (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone is Cc1nc(C(=O)N2CCCOC3(C2)CN(S(=O)(=O)c2cccnc2)CCO3)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone?
The InChIKey is FGYVBWBVACVLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-14-20-16(11-28-14)17(23)21-6-3-8-26-18(12-21)13-22(7-9-27-18)29(24,25)15-4-2-5-19-10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone?
(2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)-(4-pyridin-3-ylsulfonyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)methanone is sourced from PubChem (CID 172884491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).