ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide

C28H34N4O3S — CID 143408183

IUPACethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide
SMILESCC.COc1ccc(C(=O)NC2=CCCCC=C2c2nc3ccncc3s2)cc1CN1CCOCC1
InChIInChI=1S/C26H28N4O3S.C2H6/c1-32-23-8-7-18(15-19(23)17-30-11-13-33-14-12-30)25(31)28-21-6-4-2-3-5-20(21)26-29-22-9-10-27-16-24(22)34-26;1-2/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,28,31);1-2H3
InChIKeyDOPKKDMGLONEOB-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.44
Rot. Bonds6

About ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide

ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide (PubChem CID 143408183) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide.

Molecular Properties

Compound Nameethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide
PubChem CID143408183
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Nameethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide
SMILESCC.COc1ccc(C(=O)NC2=CCCCC=C2c2nc3ccncc3s2)cc1CN1CCOCC1
InChIInChI=1S/C26H28N4O3S.C2H6/c1-32-23-8-7-18(15-19(23)17-30-11-13-33-14-12-30)25(31)28-21-6-4-2-3-5-20(21)26-29-22-9-10-27-16-24(22)34-26;1-2/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,28,31);1-2H3
InChIKeyDOPKKDMGLONEOB-UHFFFAOYSA-N
XLogP5.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide?
The IUPAC name of ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide (CID 143408183) is ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide.
What is the SMILES notation for ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide?
The canonical SMILES for ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide is CC.COc1ccc(C(=O)NC2=CCCCC=C2c2nc3ccncc3s2)cc1CN1CCOCC1.
What is the InChIKey of ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide?
The InChIKey is DOPKKDMGLONEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S.C2H6/c1-32-23-8-7-18(15-19(23)17-30-11-13-33-14-12-30)25(31)28-21-6-4-2-3-5-20(21)26-29-22-9-10-27-16-24(22)34-26;1-2/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,28,31);1-2H3.
What are the key properties of ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide?
ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-3-(morpholin-4-ylmethyl)-N-[7-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclohepta-1,6-dien-1-yl]benzamide is sourced from PubChem (CID 143408183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).