tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate

C22H25N3O3S — CID 46556752

IUPACtert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
SMILESCN(Cc1nc2ccccc2s1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)28-21(27)23-16-11-9-15(10-12-16)13-20(26)25(4)14-19-24-17-7-5-6-8-18(17)29-19/h5-12H,13-14H2,1-4H3,(H,23,27)
InChIKeyMIIZAWOCSJKPDH-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 46556752) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
PubChem CID46556752
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nametert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
SMILESCN(Cc1nc2ccccc2s1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)28-21(27)23-16-11-9-15(10-12-16)13-20(26)25(4)14-19-24-17-7-5-6-8-18(17)29-19/h5-12H,13-14H2,1-4H3,(H,23,27)
InChIKeyMIIZAWOCSJKPDH-UHFFFAOYSA-N
XLogP4.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate
CID 46556916
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate
CID 70684276
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-benzylphenoxy)-N-methylacetamide
CID 9372728
tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
CID 86859446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate (CID 46556752) is tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate is CN(Cc1nc2ccccc2s1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is MIIZAWOCSJKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)28-21(27)23-16-11-9-15(10-12-16)13-20(26)25(4)14-19-24-17-7-5-6-8-18(17)29-19/h5-12H,13-14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 411.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 46556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).