tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C16H27N5O2S — CID 111817390

IUPACtert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)sc1C
InChIInChI=1S/C16H27N5O2S/c1-11-12(2)24-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H2,17,18)
InChIKeyBYECMIBFXJPYRQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111817390) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111817390
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)sc1C
InChIInChI=1S/C16H27N5O2S/c1-11-12(2)24-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H2,17,18)
InChIKeyBYECMIBFXJPYRQ-UHFFFAOYSA-N
XLogP2.13
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111817390) is tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is Cc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)sc1C.
What is the InChIKey of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BYECMIBFXJPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-11-12(2)24-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)23-16(3,4)5/h6-10H2,1-5H3,(H2,17,18).
What are the key properties of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111817390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).