N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride

C29H32ClN3O3S — CID 44934963

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1.Cl
InChIInChI=1S/C29H31N3O3S.ClH/c1-34-24-13-14-26-25(21-24)30-29(36-26)32(16-8-15-31-17-19-35-20-18-31)28(33)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23;/h2-7,9-14,21,27H,8,15-20H2,1H3;1H
InChIKeySISCZGKHDUNBET-UHFFFAOYSA-N
MW538.11 g/mol
LogP5.61
Rot. Bonds9

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride (PubChem CID 44934963) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride
PubChem CID44934963
Molecular FormulaC29H32ClN3O3S
Molecular Weight538.11 g/mol
Exact Mass537.19
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1.Cl
InChIInChI=1S/C29H31N3O3S.ClH/c1-34-24-13-14-26-25(21-24)30-29(36-26)32(16-8-15-31-17-19-35-20-18-31)28(33)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23;/h2-7,9-14,21,27H,8,15-20H2,1H3;1H
InChIKeySISCZGKHDUNBET-UHFFFAOYSA-N
XLogP5.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylsulfanylpropanamide
CID 29070129
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)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide
CID 29070116
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)-N-(3-morpholin-4-ylpropyl)-4-oxochromene-2-carboxamide;hydrochloride
CID 18581727
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43998789
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)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 121046548
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 29070738

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride (CID 44934963) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)C(c3ccccc3)c3ccccc3)nc2c1.Cl.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride?
The InChIKey is SISCZGKHDUNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S.ClH/c1-34-24-13-14-26-25(21-24)30-29(36-26)32(16-8-15-31-17-19-35-20-18-31)28(33)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23;/h2-7,9-14,21,27H,8,15-20H2,1H3;1H.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride?
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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)-2,2-diphenylacetamide;hydrochloride is sourced from PubChem (CID 44934963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).