(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene

C27H30N10O2S — CID 156836068

IUPAC(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
SMILESCc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN1CCOCC1
InChIInChI=1S/C27H30N10O2S/c1-16-5-9-39-27-19(14-30-35(27)3)25-28-6-4-22(33-25)32-23-12-20-18(13-29-23)24(34-37(16)20)26-31-17(2)21(40-26)15-36-7-10-38-11-8-36/h4,6,12-14,16H,5,7-11,15H2,1-3H3,(H,28,29,32,33)/t16-/m0/s1
InChIKeyFRGRWBJDTASUCZ-INIZCTEOSA-N
MW558.67 g/mol
LogP3.97
Rot. Bonds3

About (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene

(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene (PubChem CID 156836068) has the molecular formula C27H30N10O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene.

Molecular Properties

Compound Name(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
PubChem CID156836068
Molecular FormulaC27H30N10O2S
Molecular Weight558.67 g/mol
Exact Mass558.23
IUPAC Name(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
SMILESCc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN1CCOCC1
InChIInChI=1S/C27H30N10O2S/c1-16-5-9-39-27-19(14-30-35(27)3)25-28-6-4-22(33-25)32-23-12-20-18(13-29-23)24(34-37(16)20)26-31-17(2)21(40-26)15-36-7-10-38-11-8-36/h4,6,12-14,16H,5,7-11,15H2,1-3H3,(H,28,29,32,33)/t16-/m0/s1
InChIKeyFRGRWBJDTASUCZ-INIZCTEOSA-N
XLogP3.97
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene with MolForge

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Related Compounds

4-[[4-(1-Benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685263
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-thieno[3,2-c]pyridin-4-ylpyrrolidin-3-yl]oxy}-9H-purine
CID 90158444
6-{[(3S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 118556865
2-[(1-Phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 4826926
2-[5-[2-(4-Fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole
CID 66855151
2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole
CID 118258057
4-fluoro-N-methyl-5-[[2-methyl-4-(2-methylpyrazolo[3,4-b]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 155055257
1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(2-fluoroethyl)-N-methylpyrrolidin-3-amine
CID 156835973
1-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-N-(3-fluoropropyl)-N-methylpyrrolidin-3-amine
CID 156835975
(16S)-19-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene
CID 156835988
N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine
CID 156836009
N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine
CID 156836013

Frequently Asked Questions

What is the IUPAC name of (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The IUPAC name of (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene (CID 156836068) is (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene.
What is the SMILES notation for (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The canonical SMILES for (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene is Cc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN1CCOCC1.
What is the InChIKey of (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
The InChIKey is FRGRWBJDTASUCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30N10O2S/c1-16-5-9-39-27-19(14-30-35(27)3)25-28-6-4-22(33-25)32-23-12-20-18(13-29-23)24(34-37(16)20)26-31-17(2)21(40-26)15-36-7-10-38-11-8-36/h4,6,12-14,16H,5,7-11,15H2,1-3H3,(H,28,29,32,33)/t16-/m0/s1.
What are the key properties of (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene?
(16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene has a molecular weight of 558.67 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-11,16-dimethyl-19-[4-methyl-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaene is sourced from PubChem (CID 156836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).