tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride

C18H30Cl2N6O2S2 — CID 158273778

IUPACtert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2csc(N)n2)CC1.Cl.Nc1nc(CCl)cs1
InChIInChI=1S/C14H24N4O2S.C4H5ClN2S.ClH/c1-14(2,3)20-13(19)17-10-4-6-18(7-5-10)8-11-9-21-12(15)16-11;5-1-3-2-8-4(6)7-3;/h9-10H,4-8H2,1-3H3,(H2,15,16)(H,17,19);2H,1H2,(H2,6,7);1H
InChIKeyIXRAVUXEIONKOA-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride

tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride (PubChem CID 158273778) has the molecular formula C18H30Cl2N6O2S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride
PubChem CID158273778
Molecular FormulaC18H30Cl2N6O2S2
Molecular Weight497.52 g/mol
Exact Mass496.12
IUPAC Nametert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2csc(N)n2)CC1.Cl.Nc1nc(CCl)cs1
InChIInChI=1S/C14H24N4O2S.C4H5ClN2S.ClH/c1-14(2,3)20-13(19)17-10-4-6-18(7-5-10)8-11-9-21-12(15)16-11;5-1-3-2-8-4(6)7-3;/h9-10H,4-8H2,1-3H3,(H2,15,16)(H,17,19);2H,1H2,(H2,6,7);1H
InChIKeyIXRAVUXEIONKOA-UHFFFAOYSA-N
XLogP4.10
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride (CID 158273778) is tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride is CC(C)(C)OC(=O)NC1CCN(Cc2csc(N)n2)CC1.Cl.Nc1nc(CCl)cs1.
What is the InChIKey of tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is IXRAVUXEIONKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.C4H5ClN2S.ClH/c1-14(2,3)20-13(19)17-10-4-6-18(7-5-10)8-11-9-21-12(15)16-11;5-1-3-2-8-4(6)7-3;/h9-10H,4-8H2,1-3H3,(H2,15,16)(H,17,19);2H,1H2,(H2,6,7);1H.
What are the key properties of tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride?
tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 497.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 158273778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).