tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine

C25H42N6O2S2 — CID 167617836

IUPACtert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cscn2)CC1.NCC1CCN(Cc2cscn2)CC1
InChIInChI=1S/C15H25N3O2S.C10H17N3S/c1-15(2,3)20-14(19)16-8-12-4-6-18(7-5-12)9-13-10-21-11-17-13;11-5-9-1-3-13(4-2-9)6-10-7-14-8-12-10/h10-12H,4-9H2,1-3H3,(H,16,19);7-9H,1-6,11H2
InChIKeyLZTCCQMWQUOJBH-UHFFFAOYSA-N
MW522.79 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine

tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine (PubChem CID 167617836) has the molecular formula C25H42N6O2S2 and a molecular weight of 522.79 g/mol. Its IUPAC name is tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine
PubChem CID167617836
Molecular FormulaC25H42N6O2S2
Molecular Weight522.79 g/mol
Exact Mass522.28
IUPAC Nametert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cscn2)CC1.NCC1CCN(Cc2cscn2)CC1
InChIInChI=1S/C15H25N3O2S.C10H17N3S/c1-15(2,3)20-14(19)16-8-12-4-6-18(7-5-12)9-13-10-21-11-17-13;11-5-9-1-3-13(4-2-9)6-10-7-14-8-12-10/h10-12H,4-9H2,1-3H3,(H,16,19);7-9H,1-6,11H2
InChIKeyLZTCCQMWQUOJBH-UHFFFAOYSA-N
XLogP4.19
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103730250
formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 154914777
tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
N-(cyclopropylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 78924569
tert-butyl N-[[1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 71632474
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
N-(2-aminoethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxamide
CID 63253183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine?
The IUPAC name of tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine (CID 167617836) is tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine.
What is the SMILES notation for tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine?
The canonical SMILES for tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine is CC(C)(C)OC(=O)NCC1CCN(Cc2cscn2)CC1.NCC1CCN(Cc2cscn2)CC1.
What is the InChIKey of tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine?
The InChIKey is LZTCCQMWQUOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.C10H17N3S/c1-15(2,3)20-14(19)16-8-12-4-6-18(7-5-12)9-13-10-21-11-17-13;11-5-9-1-3-13(4-2-9)6-10-7-14-8-12-10/h10-12H,4-9H2,1-3H3,(H,16,19);7-9H,1-6,11H2.
What are the key properties of tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine?
tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine has a molecular weight of 522.79 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 167617836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).