(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C28H32N4O5S — CID 131918559

IUPAC(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cscn3)CC[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C28H32N4O5S/c1-35-23-11-20-12-24(13-23)37-22-5-2-4-19(10-22)16-36-26-7-9-32(14-21-17-38-18-30-21)15-25(26)31-27(33)6-3-8-29-28(20)34/h2,4-5,10-13,17-18,25-26H,3,6-9,14-16H2,1H3,(H,29,34)(H,31,33)/t25-,26-/m0/s1
InChIKeyLQYBLTCJHBXRBU-UIOOFZCWSA-N
MW536.65 g/mol
LogP3.74
Rot. Bonds3

About (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131918559) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131918559
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cscn3)CC[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C28H32N4O5S/c1-35-23-11-20-12-24(13-23)37-22-5-2-4-19(10-22)16-36-26-7-9-32(14-21-17-38-18-30-21)15-25(26)31-27(33)6-3-8-29-28(20)34/h2,4-5,10-13,17-18,25-26H,3,6-9,14-16H2,1H3,(H,29,34)(H,31,33)/t25-,26-/m0/s1
InChIKeyLQYBLTCJHBXRBU-UIOOFZCWSA-N
XLogP3.74
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912
(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131949580
(10S,15S)-25-methoxy-13-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944109
(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944722
(10S,15S)-25-(2-methoxyethoxy)-12-(1,3-thiazol-2-ylmethyl)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131898187
(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131921429
(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131891094
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10R,15S)-23-ethoxy-13-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131947649
(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131894275
(10S,15S)-12-(1H-benzimidazol-2-ylmethyl)-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131906129
(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131929187

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131918559) is (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cscn3)CC[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is LQYBLTCJHBXRBU-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-35-23-11-20-12-24(13-23)37-22-5-2-4-19(10-22)16-36-26-7-9-32(14-21-17-38-18-30-21)15-25(26)31-27(33)6-3-8-29-28(20)34/h2,4-5,10-13,17-18,25-26H,3,6-9,14-16H2,1H3,(H,29,34)(H,31,33)/t25-,26-/m0/s1.
What are the key properties of (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 536.65 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131918559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).