tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate

C18H26N4O2S — CID 71847654

IUPACtert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCN1CCN(c2nc3ccccc3s2)C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)24-17(23)19-11-13-12-21(4)9-10-22(13)16-20-14-7-5-6-8-15(14)25-16/h5-8,13H,9-12H2,1-4H3,(H,19,23)
InChIKeyXGXCGHGNPFIALR-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate

tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate (PubChem CID 71847654) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
PubChem CID71847654
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Nametert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCN1CCN(c2nc3ccccc3s2)C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)24-17(23)19-11-13-12-21(4)9-10-22(13)16-20-14-7-5-6-8-15(14)25-16/h5-8,13H,9-12H2,1-4H3,(H,19,23)
InChIKeyXGXCGHGNPFIALR-UHFFFAOYSA-N
XLogP2.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
CID 71847656
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl N-[[1-[2-(4-methoxyphenoxy)ethyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847965
1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 133486518
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 98775816
tert-butyl N-[[1-(3-methoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 71648495
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 121109315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate (CID 71847654) is tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate is CN1CCN(c2nc3ccccc3s2)C(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate?
The InChIKey is XGXCGHGNPFIALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-18(2,3)24-17(23)19-11-13-12-21(4)9-10-22(13)16-20-14-7-5-6-8-15(14)25-16/h5-8,13H,9-12H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate has a molecular weight of 362.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 71847654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).