[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

C16H15N5O2S2 — CID 118789702

IUPAC[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C16H15N5O2S2/c22-16(11-9-25-15(18-11)14-2-1-5-24-14)20-4-3-12-13(7-20)23-8-10-6-17-19-21(10)12/h1-2,5-6,9,12-13H,3-4,7-8H2/t12-,13-/m0/s1
InChIKeyBZZSRGPEWRWURT-STQMWFEESA-N
MW373.46 g/mol
LogP2.45
Rot. Bonds2

About [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 118789702) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID118789702
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C16H15N5O2S2/c22-16(11-9-25-15(18-11)14-2-1-5-24-14)20-4-3-12-13(7-20)23-8-10-6-17-19-21(10)12/h1-2,5-6,9,12-13H,3-4,7-8H2/t12-,13-/m0/s1
InChIKeyBZZSRGPEWRWURT-STQMWFEESA-N
XLogP2.45
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 118794992
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 17493120
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875

Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (CID 118789702) is [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2cccs2)n1)N1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is BZZSRGPEWRWURT-STQMWFEESA-N. The full InChI is InChI=1S/C16H15N5O2S2/c22-16(11-9-25-15(18-11)14-2-1-5-24-14)20-4-3-12-13(7-20)23-8-10-6-17-19-21(10)12/h1-2,5-6,9,12-13H,3-4,7-8H2/t12-,13-/m0/s1.
What are the key properties of [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 373.46 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118789702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).