2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol

C23H26N8O2S — CID 171482357

IUPAC2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc(c(-c3nc(C(C)(C)O)cs3)cn2)N1
InChIInChI=1S/C23H26N8O2S/c1-13-6-8-33-22-15(11-26-31(22)4)20-24-7-5-18(30-20)29-19-9-16(27-13)14(10-25-19)21-28-17(12-34-21)23(2,3)32/h5,7,9-13,27,32H,6,8H2,1-4H3,(H,24,25,29,30)/t13-/m0/s1
InChIKeyMDUUXAVGCKEXQY-ZDUSSCGKSA-N
MW478.58 g/mol
LogP3.95
Rot. Bonds2

About 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol

2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol (PubChem CID 171482357) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol
PubChem CID171482357
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc(c(-c3nc(C(C)(C)O)cs3)cn2)N1
InChIInChI=1S/C23H26N8O2S/c1-13-6-8-33-22-15(11-26-31(22)4)20-24-7-5-18(30-20)29-19-9-16(27-13)14(10-25-19)21-28-17(12-34-21)23(2,3)32/h5,7,9-13,27,32H,6,8H2,1-4H3,(H,24,25,29,30)/t13-/m0/s1
InChIKeyMDUUXAVGCKEXQY-ZDUSSCGKSA-N
XLogP3.95
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol with MolForge

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Related Compounds

4-[4-[2-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 176901843
6-ethoxy-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 126797037
N-[3-(2,2-difluoroethoxy)-1-methylpyrazol-4-yl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 170406425
2-[5-[(3S)-3-[[2-chloro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-amine
CID 172284158
2-[5-[(3R)-3-[[2-chloro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-amine
CID 172284169
2-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)oxy)-N-(3-(2-methylthiazol-4-yl)phenyl)acetamide
CID 71799666
N-(6-Methoxy-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl)-4-methyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
CID 57512829
N-(6-Methoxy-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl)-4,6-dimethyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
CID 57512836
N-(6-Methoxy-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl)-3,4-dimethyl-2-(4-methylthiazol-2-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
CID 57512840
5-[1-(4,6-Diethoxypyrimidin-2-yl)pyrazol-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
CID 58416143
1-[2-[[3-(2,5-Dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
CID 59443674
1-[5-[3-Methyl-5-[[4-[2-(1-methylpyrazol-4-yl)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67248821

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol (CID 171482357) is 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc(c(-c3nc(C(C)(C)O)cs3)cn2)N1.
What is the InChIKey of 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol?
The InChIKey is MDUUXAVGCKEXQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-13-6-8-33-22-15(11-26-31(22)4)20-24-7-5-18(30-20)29-19-9-16(27-13)14(10-25-19)21-28-17(12-34-21)23(2,3)32/h5,7,9-13,27,32H,6,8H2,1-4H3,(H,24,25,29,30)/t13-/m0/s1.
What are the key properties of 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol?
2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol has a molecular weight of 478.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(10S)-5,10-dimethyl-7-oxa-4,5,11,15,17,21,22-heptazatetracyclo[16.3.1.112,16.02,6]tricosa-1(21),2(6),3,12(23),13,15,18(22),19-octaen-13-yl]-1,3-thiazol-4-yl]propan-2-ol is sourced from PubChem (CID 171482357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).