N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide

C22H31N5O2S2 — CID 660792

IUPACN,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C22H31N5O2S2/c1-4-6-12-26(13-7-5-2)17(28)14-30-22-24-23-21-25(3)19(29)18-15-10-8-9-11-16(15)31-20(18)27(21)22/h4-14H2,1-3H3
InChIKeyOGQWYYQRDSYECG-UHFFFAOYSA-N
MW461.66 g/mol
LogP4.04
Rot. Bonds9

About N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide

N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 660792) has the molecular formula C22H31N5O2S2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
PubChem CID660792
Molecular FormulaC22H31N5O2S2
Molecular Weight461.66 g/mol
Exact Mass461.19
IUPAC NameN,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C22H31N5O2S2/c1-4-6-12-26(13-7-5-2)17(28)14-30-22-24-23-21-25(3)19(29)18-15-10-8-9-11-16(15)31-20(18)27(21)22/h4-14H2,1-3H3
InChIKeyOGQWYYQRDSYECG-UHFFFAOYSA-N
XLogP4.04
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

4-methyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 658091
1-(ethylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1420323
4-(3-methylphenyl)-1-(propylsulfanyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718232
1-[(3-methylbutyl)sulfanyl]-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 22331829
2,3-dimethyl-5-phenyl-8-(propylsulfanyl)thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 2907715
8-(tert-Butyl)-4-propyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 142735823
Ethyl 2-((4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetate
CID 658102
ethyl [(4-benzyl-5-oxo-4,5,7,8-tetrahydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CID 658153
3-Benzylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658950
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241
2-[(8-Tert-butyl-4-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetamide
CID 664608
4-methyl-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 912235

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide (CID 660792) is N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide is CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is OGQWYYQRDSYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S2/c1-4-6-12-26(13-7-5-2)17(28)14-30-22-24-23-21-25(3)19(29)18-15-10-8-9-11-16(15)31-20(18)27(21)22/h4-14H2,1-3H3.
What are the key properties of N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide?
N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 461.66 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[(7-methyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 660792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).