2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C19H20N6O2S2 — CID 3203727

IUPAC2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CC(C)CC5)no1
InChIInChI=1S/C19H20N6O2S2/c1-9-4-5-12-13(6-9)29-18-16(12)17-22-23-19(25(17)11(3)20-18)28-8-15(26)21-14-7-10(2)27-24-14/h7,9H,4-6,8H2,1-3H3,(H,21,24,26)
InChIKeyILESRWIGWFKEGI-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.80
Rot. Bonds4

About 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3203727) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3203727
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CC(C)CC5)no1
InChIInChI=1S/C19H20N6O2S2/c1-9-4-5-12-13(6-9)29-18-16(12)17-22-23-19(25(17)11(3)20-18)28-8-15(26)21-14-7-10(2)27-24-14/h7,9H,4-6,8H2,1-3H3,(H,21,24,26)
InChIKeyILESRWIGWFKEGI-UHFFFAOYSA-N
XLogP3.80
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3200205
2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3203735
2-[[(13S)-7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N,N-diethylacetamide
CID 7383286
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206502
2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3203755
N-(4-acetylphenyl)-2-[(13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206420
2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203788
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631
2-[(13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3206450
N'-acetyl-2-[[(13S)-7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetohydrazide
CID 7383304
N-cyclohexyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1463320
2-[[(13R)-7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 6557734

Frequently Asked Questions

What is the IUPAC name of 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3203727) is 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CC(C)CC5)no1.
What is the InChIKey of 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is ILESRWIGWFKEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-9-4-5-12-13(6-9)29-18-16(12)17-22-23-19(25(17)11(3)20-18)28-8-15(26)21-14-7-10(2)27-24-14/h7,9H,4-6,8H2,1-3H3,(H,21,24,26).
What are the key properties of 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).