1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate

C27H39N3O2S — CID 11634176

IUPAC1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)OCc6cncs6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C27H39N3O2S/c1-17-22-6-7-24-21-5-4-18-12-19(29-25(31)32-14-20-13-28-16-33-20)8-10-26(18,2)23(21)9-11-27(22,24)15-30(17)3/h4,13,16-17,19,21-24H,5-12,14-15H2,1-3H3,(H,29,31)/t17-,19-,21+,22+,23?,24-,26-,27-/m0/s1
InChIKeyIMLXNXRUUJCWPG-SOULYQKTSA-N
MW469.70 g/mol
LogP5.63
Rot. Bonds3

About 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate (PubChem CID 11634176) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
PubChem CID11634176
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC Name1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)OCc6cncs6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C27H39N3O2S/c1-17-22-6-7-24-21-5-4-18-12-19(29-25(31)32-14-20-13-28-16-33-20)8-10-26(18,2)23(21)9-11-27(22,24)15-30(17)3/h4,13,16-17,19,21-24H,5-12,14-15H2,1-3H3,(H,29,31)/t17-,19-,21+,22+,23?,24-,26-,27-/m0/s1
InChIKeyIMLXNXRUUJCWPG-SOULYQKTSA-N
XLogP5.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate (CID 11634176) is 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)OCc6cncs6)CC[C@]5(C)C4CC[C@]23CN1C.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate?
The InChIKey is IMLXNXRUUJCWPG-SOULYQKTSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-17-22-6-7-24-21-5-4-18-12-19(29-25(31)32-14-20-13-28-16-33-20)8-10-26(18,2)23(21)9-11-27(22,24)15-30(17)3/h4,13,16-17,19,21-24H,5-12,14-15H2,1-3H3,(H,29,31)/t17-,19-,21+,22+,23?,24-,26-,27-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate has a molecular weight of 469.70 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate is sourced from PubChem (CID 11634176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).