(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C31H36N6O5S — CID 135095052

IUPAC(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(C(=O)CCc1nc3ccccc3s1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C31H36N6O5S/c1-20(2)29-31(40)33-13-15-36-14-12-32-30(36)21-8-9-23(41-3)24(18-21)42-17-16-37(19-26(38)35-29)28(39)11-10-27-34-22-6-4-5-7-25(22)43-27/h4-9,12,14,18,20,29H,10-11,13,15-17,19H2,1-3H3,(H,33,40)(H,35,38)/t29-/m1/s1
InChIKeyAIPXTSYHHVHRCP-GDLZYMKVSA-N
MW604.73 g/mol
LogP3.28
Rot. Bonds5

About (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135095052) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
PubChem CID135095052
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC Name(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(C(=O)CCc1nc3ccccc3s1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C31H36N6O5S/c1-20(2)29-31(40)33-13-15-36-14-12-32-30(36)21-8-9-23(41-3)24(18-21)42-17-16-37(19-26(38)35-29)28(39)11-10-27-34-22-6-4-5-7-25(22)43-27/h4-9,12,14,18,20,29H,10-11,13,15-17,19H2,1-3H3,(H,33,40)(H,35,38)/t29-/m1/s1
InChIKeyAIPXTSYHHVHRCP-GDLZYMKVSA-N
XLogP3.28
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16011231
ethyl (2S)-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]acetyl]hydrazinyl]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 168275644
(2S)-2-[[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]acetyl]hydrazinyl]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 168293618
N-(1,3-benzothiazol-2-yl)-2-({1-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl}sulfanyl)acetamide
CID 7151058
2-methylpropyl (2S)-3-imidazol-1-yl-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137656594
N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-6-ethoxyimidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 137645028
N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 137654458
2-[4-[[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]methyl]triazol-1-yl]-N-(2-phenyl-1,3-thiazol-5-yl)acetamide
CID 172461343
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 20867615
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[2-(1,3-thiazol-5-YL)-1H-1,3-benzodiazol-1-YL]acetamide
CID 4361681
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-4-carboxamide
CID 20952022
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-4-carboxamide
CID 20952027

Frequently Asked Questions

What is the IUPAC name of (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The IUPAC name of (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135095052) is (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.
What is the SMILES notation for (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The canonical SMILES for (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(C(=O)CCc1nc3ccccc3s1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The InChIKey is AIPXTSYHHVHRCP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-20(2)29-31(40)33-13-15-36-14-12-32-30(36)21-8-9-23(41-3)24(18-21)42-17-16-37(19-26(38)35-29)28(39)11-10-27-34-22-6-4-5-7-25(22)43-27/h4-9,12,14,18,20,29H,10-11,13,15-17,19H2,1-3H3,(H,33,40)(H,35,38)/t29-/m1/s1.
What are the key properties of (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
(11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 604.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-[3-(1,3-benzothiazol-2-yl)propanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135095052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).