1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone

C33H35N7O4S — CID 162635000

IUPAC1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone
SMILESCOc1ccc2cc1OCCN(C(=O)c1cnc(C)cn1)CCCCN(C(=O)c1ccc3ncsc3c1)CCCn1ccnc1-2
InChIInChI=1S/C33H35N7O4S/c1-23-20-36-27(21-35-23)33(42)40-12-4-3-11-39(32(41)25-6-8-26-30(19-25)45-22-37-26)14-5-13-38-15-10-34-31(38)24-7-9-28(43-2)29(18-24)44-17-16-40/h6-10,15,18-22H,3-5,11-14,16-17H2,1-2H3
InChIKeyLLJATFGTVMWDST-UHFFFAOYSA-N
MW625.76 g/mol
LogP5.11
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone

1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone (PubChem CID 162635000) has the molecular formula C33H35N7O4S and a molecular weight of 625.76 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone
PubChem CID162635000
Molecular FormulaC33H35N7O4S
Molecular Weight625.76 g/mol
Exact Mass625.25
IUPAC Name1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone
SMILESCOc1ccc2cc1OCCN(C(=O)c1cnc(C)cn1)CCCCN(C(=O)c1ccc3ncsc3c1)CCCn1ccnc1-2
InChIInChI=1S/C33H35N7O4S/c1-23-20-36-27(21-35-23)33(42)40-12-4-3-11-39(32(41)25-6-8-26-30(19-25)45-22-37-26)14-5-13-38-15-10-34-31(38)24-7-9-28(43-2)29(18-24)44-17-16-40/h6-10,15,18-22H,3-5,11-14,16-17H2,1-2H3
InChIKeyLLJATFGTVMWDST-UHFFFAOYSA-N
XLogP5.11
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone with MolForge

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Related Compounds

(5-chloro-3-pyridinyl)-[20-methoxy-9-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]methanone
CID 164687788
methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
CID 157017564
(11R)-15-(2,3-dimethylquinoxaline-6-carbonyl)-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 135095952
(11R)-20-methoxy-15-(6-oxo-1H-pyrazine-3-carbonyl)-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 135099903
1,3-benzothiazol-6-yl-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122338709
[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 162636592
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
(11R)-15-(4-butylbenzoyl)-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 135119832
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
(11R)-15-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-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 137337062
(11R)-15-(4-hydroxycyclohexanecarbonyl)-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 135110225
3-[2-[20-methoxy-14-(5-oxopyrrolidine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-oxoethyl]quinazolin-4-one
CID 162629391

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone (CID 162635000) is 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone is COc1ccc2cc1OCCN(C(=O)c1cnc(C)cn1)CCCCN(C(=O)c1ccc3ncsc3c1)CCCn1ccnc1-2.
What is the InChIKey of 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone?
The InChIKey is LLJATFGTVMWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O4S/c1-23-20-36-27(21-35-23)33(42)40-12-4-3-11-39(32(41)25-6-8-26-30(19-25)45-22-37-26)14-5-13-38-15-10-34-31(38)24-7-9-28(43-2)29(18-24)44-17-16-40/h6-10,15,18-22H,3-5,11-14,16-17H2,1-2H3.
What are the key properties of 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone?
1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone has a molecular weight of 625.76 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone is sourced from PubChem (CID 162635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).