(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

C21H27N3O2S — CID 155987362

IUPAC(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESO=C1COc2ccccc2CCCC[C@H]2CN(Cc3cncs3)CC[C@H]2N1
InChIInChI=1S/C21H27N3O2S/c25-21-14-26-20-8-4-3-6-16(20)5-1-2-7-17-12-24(10-9-19(17)23-21)13-18-11-22-15-27-18/h3-4,6,8,11,15,17,19H,1-2,5,7,9-10,12-14H2,(H,23,25)/t17-,19+/m0/s1
InChIKeyGHDXJMLUKYTWPM-PKOBYXMFSA-N
MW385.53 g/mol
LogP3.26
Rot. Bonds2

About (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (PubChem CID 155987362) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.

Molecular Properties

Compound Name(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
PubChem CID155987362
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESO=C1COc2ccccc2CCCC[C@H]2CN(Cc3cncs3)CC[C@H]2N1
InChIInChI=1S/C21H27N3O2S/c25-21-14-26-20-8-4-3-6-16(20)5-1-2-7-17-12-24(10-9-19(17)23-21)13-18-11-22-15-27-18/h3-4,6,8,11,15,17,19H,1-2,5,7,9-10,12-14H2,(H,23,25)/t17-,19+/m0/s1
InChIKeyGHDXJMLUKYTWPM-PKOBYXMFSA-N
XLogP3.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The IUPAC name of (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (CID 155987362) is (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.
What is the SMILES notation for (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The canonical SMILES for (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is O=C1COc2ccccc2CCCC[C@H]2CN(Cc3cncs3)CC[C@H]2N1.
What is the InChIKey of (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The InChIKey is GHDXJMLUKYTWPM-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-21-14-26-20-8-4-3-6-16(20)5-1-2-7-17-12-24(10-9-19(17)23-21)13-18-11-22-15-27-18/h3-4,6,8,11,15,17,19H,1-2,5,7,9-10,12-14H2,(H,23,25)/t17-,19+/m0/s1.
What are the key properties of (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one has a molecular weight of 385.53 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is sourced from PubChem (CID 155987362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).