15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

C20H24ClN3O3S — CID 110064580

IUPAC15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)cs1
InChIInChI=1S/C20H24ClN3O3S/c1-14-23-16(13-28-14)12-19(25)24-8-3-2-7-22-20(26)17-11-15(21)5-6-18(17)27-10-4-9-24/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,22,26)
InChIKeyQGZJSSRICAHIPU-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.47
Rot. Bonds2

About 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (PubChem CID 110064580) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.

Molecular Properties

Compound Name15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
PubChem CID110064580
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)cs1
InChIInChI=1S/C20H24ClN3O3S/c1-14-23-16(13-28-14)12-19(25)24-8-3-2-7-22-20(26)17-11-15(21)5-6-18(17)27-10-4-9-24/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,22,26)
InChIKeyQGZJSSRICAHIPU-UHFFFAOYSA-N
XLogP3.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one with MolForge

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Related Compounds

15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069203
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935
7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
CID 135117844
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 34182855
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 47101126
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
22-hydroxy-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172666326
N-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072234

Frequently Asked Questions

What is the IUPAC name of 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The IUPAC name of 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (CID 110064580) is 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.
What is the SMILES notation for 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The canonical SMILES for 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)cs1.
What is the InChIKey of 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The InChIKey is QGZJSSRICAHIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-14-23-16(13-28-14)12-19(25)24-8-3-2-7-22-20(26)17-11-15(21)5-6-18(17)27-10-4-9-24/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,22,26).
What are the key properties of 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one has a molecular weight of 421.95 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is sourced from PubChem (CID 110064580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).