tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C17H29N5O3S — CID 68647315

IUPACtert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC/N=c1\scc(CN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)n1C
InChIInChI=1S/C17H29N5O3S/c1-17(2,3)25-16(24)19-10-14(23)22-8-6-21(7-9-22)11-13-12-26-15(18-4)20(13)5/h12H,6-11H2,1-5H3,(H,19,24)/b18-15-
InChIKeyQJZSQXVMYOXGKR-SDXDJHTJSA-N
MW383.52 g/mol
LogP0.79
Rot. Bonds4

About tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 68647315) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID68647315
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC/N=c1\scc(CN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)n1C
InChIInChI=1S/C17H29N5O3S/c1-17(2,3)25-16(24)19-10-14(23)22-8-6-21(7-9-22)11-13-12-26-15(18-4)20(13)5/h12H,6-11H2,1-5H3,(H,19,24)/b18-15-
InChIKeyQJZSQXVMYOXGKR-SDXDJHTJSA-N
XLogP0.79
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 68647315) is tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is C/N=c1\scc(CN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)n1C.
What is the InChIKey of tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QJZSQXVMYOXGKR-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-17(2,3)25-16(24)19-10-14(23)22-8-6-21(7-9-22)11-13-12-26-15(18-4)20(13)5/h12H,6-11H2,1-5H3,(H,19,24)/b18-15-.
What are the key properties of tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 383.52 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 68647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).