2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide

C18H23ClN4O4S — CID 146308300

IUPAC2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide
SMILESCC(C)(O)CCNC(=O)Cn1nc(C(C)(C)O)n2c(cc3sc(Cl)cc32)c1=O
InChIInChI=1S/C18H23ClN4O4S/c1-17(2,26)5-6-20-14(24)9-22-15(25)11-7-12-10(8-13(19)28-12)23(11)16(21-22)18(3,4)27/h7-8,26-27H,5-6,9H2,1-4H3,(H,20,24)
InChIKeyDTONTXSSVMQMGX-UHFFFAOYSA-N
MW426.93 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide

2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide (PubChem CID 146308300) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide
PubChem CID146308300
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide
SMILESCC(C)(O)CCNC(=O)Cn1nc(C(C)(C)O)n2c(cc3sc(Cl)cc32)c1=O
InChIInChI=1S/C18H23ClN4O4S/c1-17(2,26)5-6-20-14(24)9-22-15(25)11-7-12-10(8-13(19)28-12)23(11)16(21-22)18(3,4)27/h7-8,26-27H,5-6,9H2,1-4H3,(H,20,24)
InChIKeyDTONTXSSVMQMGX-UHFFFAOYSA-N
XLogP1.87
TPSA108.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 146308191
2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-[(1R,3S)-3-hydroxycyclohexyl]acetamide
CID 146308218
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
CID 146308162
N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669683
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-cyclopentylacetamide
CID 146308426
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-oxaspiro[3.3]heptan-6-yl)acetamide
CID 146308198
N-(3-ethoxypropyl)-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669768
2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 16669894
N-[(1S,3R)-3-aminocyclohexyl]-2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146342888
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884443
N-butan-2-yl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 53298229
2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 16669763

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide?
The IUPAC name of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide (CID 146308300) is 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide is CC(C)(O)CCNC(=O)Cn1nc(C(C)(C)O)n2c(cc3sc(Cl)cc32)c1=O.
What is the InChIKey of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide?
The InChIKey is DTONTXSSVMQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-17(2,26)5-6-20-14(24)9-22-15(25)11-7-12-10(8-13(19)28-12)23(11)16(21-22)18(3,4)27/h7-8,26-27H,5-6,9H2,1-4H3,(H,20,24).
What are the key properties of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide?
2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide has a molecular weight of 426.93 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide is sourced from PubChem (CID 146308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).