tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C20H31N3O2S — CID 145440596

IUPACtert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(C)c(N2CS2)c1
InChIInChI=1S/C20H31N3O2S/c1-14-9-17(16(3)18(10-14)23-13-26-23)12-21-7-8-22(15(2)11-21)19(24)25-20(4,5)6/h9-10,15H,7-8,11-13H2,1-6H3/t15-,23?/m0/s1
InChIKeyPWFVTDLJVTYUMU-NGMICRHFSA-N
MW377.55 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 145440596) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID145440596
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Nametert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(C)c(N2CS2)c1
InChIInChI=1S/C20H31N3O2S/c1-14-9-17(16(3)18(10-14)23-13-26-23)12-21-7-8-22(15(2)11-21)19(24)25-20(4,5)6/h9-10,15H,7-8,11-13H2,1-6H3/t15-,23?/m0/s1
InChIKeyPWFVTDLJVTYUMU-NGMICRHFSA-N
XLogP4.17
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 134183301
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771
tert-butyl (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 145440596) is tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(C)c(N2CS2)c1.
What is the InChIKey of tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is PWFVTDLJVTYUMU-NGMICRHFSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-14-9-17(16(3)18(10-14)23-13-26-23)12-21-7-8-22(15(2)11-21)19(24)25-20(4,5)6/h9-10,15H,7-8,11-13H2,1-6H3/t15-,23?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 377.55 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145440596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).