1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

C29H36N6O4S — CID 164687807

IUPAC1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCCOCC(=O)N1CCCCN(C(=O)Cc2cn3ccsc3n2)CCCn2ccnc2-c2cccc(c2)OCC1
InChIInChI=1S/C29H36N6O4S/c1-2-38-22-27(37)33-11-4-3-10-32(26(36)20-24-21-35-16-18-40-29(35)31-24)12-6-13-34-14-9-30-28(34)23-7-5-8-25(19-23)39-17-15-33/h5,7-9,14,16,18-19,21H,2-4,6,10-13,15,17,20,22H2,1H3
InChIKeyRUTARMYYWXQGMZ-UHFFFAOYSA-N
MW564.71 g/mol
LogP3.76
Rot. Bonds5

About 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (PubChem CID 164687807) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.

Molecular Properties

Compound Name1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
PubChem CID164687807
Molecular FormulaC29H36N6O4S
Molecular Weight564.71 g/mol
Exact Mass564.25
IUPAC Name1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCCOCC(=O)N1CCCCN(C(=O)Cc2cn3ccsc3n2)CCCn2ccnc2-c2cccc(c2)OCC1
InChIInChI=1S/C29H36N6O4S/c1-2-38-22-27(37)33-11-4-3-10-32(26(36)20-24-21-35-16-18-40-29(35)31-24)12-6-13-34-14-9-30-28(34)23-7-5-8-25(19-23)39-17-15-33/h5,7-9,14,16,18-19,21H,2-4,6,10-13,15,17,20,22H2,1H3
InChIKeyRUTARMYYWXQGMZ-UHFFFAOYSA-N
XLogP3.76
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone with MolForge

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Related Compounds

1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95591217
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 38910901
2-methyl-1-[2-oxo-2-[15-[(2R)-oxolane-2-carbonyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]ethyl]indole-3-carbonitrile
CID 162634396
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 74238119
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 78851287
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95289056
(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
CID 162633731
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 70729152
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 94616471
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(3-methyl-2-pyridinyl)ethanone
CID 113289114

Frequently Asked Questions

What is the IUPAC name of 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The IUPAC name of 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (CID 164687807) is 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.
What is the SMILES notation for 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The canonical SMILES for 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is CCOCC(=O)N1CCCCN(C(=O)Cc2cn3ccsc3n2)CCCn2ccnc2-c2cccc(c2)OCC1.
What is the InChIKey of 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The InChIKey is RUTARMYYWXQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-2-38-22-27(37)33-11-4-3-10-32(26(36)20-24-21-35-16-18-40-29(35)31-24)12-6-13-34-14-9-30-28(34)23-7-5-8-25(19-23)39-17-15-33/h5,7-9,14,16,18-19,21H,2-4,6,10-13,15,17,20,22H2,1H3.
What are the key properties of 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone has a molecular weight of 564.71 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is sourced from PubChem (CID 164687807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).