tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate

C20H33N3O3S2 — CID 84561067

IUPACtert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1nc2c(s1)CC(C(C)(C)C)CC2
InChIInChI=1S/C20H33N3O3S2/c1-19(2,3)13-7-8-14-15(11-13)28-17(22-14)23-16(24)12-27-10-9-21-18(25)26-20(4,5)6/h13H,7-12H2,1-6H3,(H,21,25)(H,22,23,24)
InChIKeyIABFNUKCPVDEBM-UHFFFAOYSA-N
MW427.64 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84561067) has the molecular formula C20H33N3O3S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84561067
Molecular FormulaC20H33N3O3S2
Molecular Weight427.64 g/mol
Exact Mass427.20
IUPAC Nametert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1nc2c(s1)CC(C(C)(C)C)CC2
InChIInChI=1S/C20H33N3O3S2/c1-19(2,3)13-7-8-14-15(11-13)28-17(22-14)23-16(24)12-27-10-9-21-18(25)26-20(4,5)6/h13H,7-12H2,1-6H3,(H,21,25)(H,22,23,24)
InChIKeyIABFNUKCPVDEBM-UHFFFAOYSA-N
XLogP4.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280047
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 51583989
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 51597803
(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120641524
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-imidazol-1-ylpropanamide
CID 46970083
tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 169436976
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 124512009
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46968294
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84561067) is tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)Nc1nc2c(s1)CC(C(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is IABFNUKCPVDEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S2/c1-19(2,3)13-7-8-14-15(11-13)28-17(22-14)23-16(24)12-27-10-9-21-18(25)26-20(4,5)6/h13H,7-12H2,1-6H3,(H,21,25)(H,22,23,24).
What are the key properties of tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 427.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84561067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).