methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C28H29N3O5S — CID 146346240

IUPACmethyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4cc3OCCCCN3CCOCC3)sc2c1
InChIInChI=1S/C28H29N3O5S/c1-34-27(33)21-8-9-23-25(18-21)37-28(29-23)30-26(32)22-16-19-6-2-3-7-20(19)17-24(22)36-13-5-4-10-31-11-14-35-15-12-31/h2-3,6-9,16-18H,4-5,10-15H2,1H3,(H,29,30,32)
InChIKeySCYBPWBMAUVXEC-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.98
Rot. Bonds9

About methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 146346240) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID146346240
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Namemethyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4cc3OCCCCN3CCOCC3)sc2c1
InChIInChI=1S/C28H29N3O5S/c1-34-27(33)21-8-9-23-25(18-21)37-28(29-23)30-26(32)22-16-19-6-2-3-7-20(19)17-24(22)36-13-5-4-10-31-11-14-35-15-12-31/h2-3,6-9,16-18H,4-5,10-15H2,1H3,(H,29,30,32)
InChIKeySCYBPWBMAUVXEC-UHFFFAOYSA-N
XLogP4.98
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate 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-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346198
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide
CID 146421258
3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide
CID 150028745
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 45497418
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 55436056
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
3,4,5-trimethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108763385
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 146346240) is methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4cc3OCCCCN3CCOCC3)sc2c1.
What is the InChIKey of methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SCYBPWBMAUVXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-34-27(33)21-8-9-23-25(18-21)37-28(29-23)30-26(32)22-16-19-6-2-3-7-20(19)17-24(22)36-13-5-4-10-31-11-14-35-15-12-31/h2-3,6-9,16-18H,4-5,10-15H2,1H3,(H,29,30,32).
What are the key properties of methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 146346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).