1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine

C25H28N10OS — CID 168724477

IUPAC1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
SMILESCc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN(C)C
InChIInChI=1S/C25H28N10OS/c1-14-7-9-36-25-17(12-28-34(25)5)23-26-8-6-20(31-23)30-21-10-18-16(11-27-21)22(32-35(14)18)24-29-15(2)19(37-24)13-33(3)4/h6,8,10-12,14H,7,9,13H2,1-5H3,(H,26,27,30,31)/t14-/m0/s1
InChIKeyCZDLGYAJUKASLO-AWEZNQCLSA-N
MW516.64 g/mol
LogP4.20
Rot. Bonds3

About 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine

1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine (PubChem CID 168724477) has the molecular formula C25H28N10OS and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
PubChem CID168724477
Molecular FormulaC25H28N10OS
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC Name1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
SMILESCc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN(C)C
InChIInChI=1S/C25H28N10OS/c1-14-7-9-36-25-17(12-28-34(25)5)23-26-8-6-20(31-23)30-21-10-18-16(11-27-21)22(32-35(14)18)24-29-15(2)19(37-24)13-33(3)4/h6,8,10-12,14H,7,9,13H2,1-5H3,(H,26,27,30,31)/t14-/m0/s1
InChIKeyCZDLGYAJUKASLO-AWEZNQCLSA-N
XLogP4.20
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine (CID 168724477) is 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine is Cc1nc(-c2nn3c4cc(ncc24)Nc2ccnc(n2)-c2cnn(C)c2OCC[C@@H]3C)sc1CN(C)C.
What is the InChIKey of 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The InChIKey is CZDLGYAJUKASLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28N10OS/c1-14-7-9-36-25-17(12-28-34(25)5)23-26-8-6-20(31-23)30-21-10-18-16(11-27-21)22(32-35(14)18)24-29-15(2)19(37-24)13-33(3)4/h6,8,10-12,14H,7,9,13H2,1-5H3,(H,26,27,30,31)/t14-/m0/s1.
What are the key properties of 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine has a molecular weight of 516.64 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(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]-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 168724477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).