(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone

C16H18N4O2S — CID 138022215

IUPAC(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone
SMILESCOc1cc(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)sn1
InChIInChI=1S/C16H18N4O2S/c1-22-15-8-14(23-18-15)16(21)19-9-11-4-3-7-20(11)13-5-2-6-17-12(13)10-19/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyISFVQAQUCCBCEP-NSHDSACASA-N
MW330.41 g/mol
LogP2.17
Rot. Bonds2

About (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone

(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone (PubChem CID 138022215) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone
PubChem CID138022215
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone
SMILESCOc1cc(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)sn1
InChIInChI=1S/C16H18N4O2S/c1-22-15-8-14(23-18-15)16(21)19-9-11-4-3-7-20(11)13-5-2-6-17-12(13)10-19/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyISFVQAQUCCBCEP-NSHDSACASA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone?
The IUPAC name of (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone (CID 138022215) is (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone.
What is the SMILES notation for (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone?
The canonical SMILES for (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone is COc1cc(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)sn1.
What is the InChIKey of (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone?
The InChIKey is ISFVQAQUCCBCEP-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-22-15-8-14(23-18-15)16(21)19-9-11-4-3-7-20(11)13-5-2-6-17-12(13)10-19/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone?
(3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone has a molecular weight of 330.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1,2-thiazol-5-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone is sourced from PubChem (CID 138022215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).