(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C29H32N4O5S — CID 164636633

IUPAC(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cs1
InChIInChI=1S/C29H32N4O5S/c1-19-30-25(18-39-19)29(36)33-12-11-26-24(15-33)31-27(34)16-32(2)28(35)10-9-20-5-3-7-22(13-20)38-23-8-4-6-21(14-23)17-37-26/h3-8,13-14,18,24,26H,9-12,15-17H2,1-2H3,(H,31,34)/t24-,26+/m1/s1
InChIKeyGRERUAORASARNK-RSXGOPAZSA-N
MW548.67 g/mol
LogP3.56
Rot. Bonds1

About (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 164636633) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID164636633
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cs1
InChIInChI=1S/C29H32N4O5S/c1-19-30-25(18-39-19)29(36)33-12-11-26-24(15-33)31-27(34)16-32(2)28(35)10-9-20-5-3-7-22(13-20)38-23-8-4-6-21(14-23)17-37-26/h3-8,13-14,18,24,26H,9-12,15-17H2,1-2H3,(H,31,34)/t24-,26+/m1/s1
InChIKeyGRERUAORASARNK-RSXGOPAZSA-N
XLogP3.56
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 164636633) is (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is Cc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cs1.
What is the InChIKey of (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is GRERUAORASARNK-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-19-30-25(18-39-19)29(36)33-12-11-26-24(15-33)31-27(34)16-32(2)28(35)10-9-20-5-3-7-22(13-20)38-23-8-4-6-21(14-23)17-37-26/h3-8,13-14,18,24,26H,9-12,15-17H2,1-2H3,(H,31,34)/t24-,26+/m1/s1.
What are the key properties of (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 548.67 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-19-methyl-13-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 164636633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).