N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide

C28H29N3O4S — CID 29070116

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc2c1
InChIInChI=1S/C28H29N3O4S/c1-33-22-12-13-26-24(20-22)29-28(36-26)31(15-7-14-30-16-18-34-19-17-30)27(32)23-10-5-6-11-25(23)35-21-8-3-2-4-9-21/h2-6,8-13,20H,7,14-19H2,1H3
InChIKeySAASNQTWXDJIDR-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.47
Rot. Bonds9

About N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide (PubChem CID 29070116) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide
PubChem CID29070116
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc2c1
InChIInChI=1S/C28H29N3O4S/c1-33-22-12-13-26-24(20-22)29-28(36-26)31(15-7-14-30-16-18-34-19-17-30)27(32)23-10-5-6-11-25(23)35-21-8-3-2-4-9-21/h2-6,8-13,20H,7,14-19H2,1H3
InChIKeySAASNQTWXDJIDR-UHFFFAOYSA-N
XLogP5.47
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide;hydrochloride
CID 44935755
N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070132
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44933142
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070055
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride
CID 44934963
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935347
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-naphthalen-1-ylacetamide
CID 29070093
N-(5-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 43998781
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-propan-2-yloxybenzamide
CID 29070107
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070177

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide (CID 29070116) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide?
The InChIKey is SAASNQTWXDJIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-33-22-12-13-26-24(20-22)29-28(36-26)31(15-7-14-30-16-18-34-19-17-30)27(32)23-10-5-6-11-25(23)35-21-8-3-2-4-9-21/h2-6,8-13,20H,7,14-19H2,1H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide has a molecular weight of 503.62 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide is sourced from PubChem (CID 29070116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).