2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide

C14H15N7O2S2 — CID 167855234

IUPAC2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1nn[nH]n1
InChIInChI=1S/C14H15N7O2S2/c22-11(15-4-9-18-20-21-19-9)6-24-5-10-16-13(23)12-7-2-1-3-8(7)25-14(12)17-10/h1-6H2,(H,15,22)(H,16,17,23)(H,18,19,20,21)
InChIKeyRQSDBSYGRHBIQH-UHFFFAOYSA-N
MW377.46 g/mol
LogP0.54
Rot. Bonds6

About 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide (PubChem CID 167855234) has the molecular formula C14H15N7O2S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide
PubChem CID167855234
Molecular FormulaC14H15N7O2S2
Molecular Weight377.46 g/mol
Exact Mass377.07
IUPAC Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1nn[nH]n1
InChIInChI=1S/C14H15N7O2S2/c22-11(15-4-9-18-20-21-19-9)6-24-5-10-16-13(23)12-7-2-1-3-8(7)25-14(12)17-10/h1-6H2,(H,15,22)(H,16,17,23)(H,18,19,20,21)
InChIKeyRQSDBSYGRHBIQH-UHFFFAOYSA-N
XLogP0.54
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 56558156
N-(1-adamantylmethyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27514236
N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8840518
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55594348
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 24571360
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 86848723
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55692589
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
CID 47835500

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide (CID 167855234) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1nn[nH]n1.
What is the InChIKey of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The InChIKey is RQSDBSYGRHBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2S2/c22-11(15-4-9-18-20-21-19-9)6-24-5-10-16-13(23)12-7-2-1-3-8(7)25-14(12)17-10/h1-6H2,(H,15,22)(H,16,17,23)(H,18,19,20,21).
What are the key properties of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide has a molecular weight of 377.46 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 167855234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).