tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate

C21H26N2O3S — CID 58470192

IUPACtert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CNC(=O)Cc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)15-8-6-7-14(11-15)13-22-18(24)12-19-23-16-9-4-5-10-17(16)27-19/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyVNQOJORQGZCBCO-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate

tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate (PubChem CID 58470192) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
PubChem CID58470192
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nametert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CNC(=O)Cc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)15-8-6-7-14(11-15)13-22-18(24)12-19-23-16-9-4-5-10-17(16)27-19/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyVNQOJORQGZCBCO-UHFFFAOYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
CID 80556455
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 88560507
(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 97284754
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate
CID 166357526
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33203791
N-[[3-(methoxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55717122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate (CID 58470192) is tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(CNC(=O)Cc2nc3c(s2)CCCC3)c1.
What is the InChIKey of tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate?
The InChIKey is VNQOJORQGZCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)26-20(25)15-8-6-7-14(11-15)13-22-18(24)12-19-23-16-9-4-5-10-17(16)27-19/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate?
tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate has a molecular weight of 386.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 58470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).