tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C17H24N6O2S — CID 95843275

IUPACtert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1
InChIInChI=1S/C17H24N6O2S/c1-17(2,3)25-16(24)23-6-4-5-12(9-23)7-13-8-14(19-10-18-13)21-15-22-20-11-26-15/h8,10-12H,4-7,9H2,1-3H3,(H,18,19,21,22)/t12-/m0/s1
InChIKeyHGVBYYDHYMJXNP-LBPRGKRZSA-N
MW376.49 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 95843275) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID95843275
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Nametert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1
InChIInChI=1S/C17H24N6O2S/c1-17(2,3)25-16(24)23-6-4-5-12(9-23)7-13-8-14(19-10-18-13)21-15-22-20-11-26-15/h8,10-12H,4-7,9H2,1-3H3,(H,18,19,21,22)/t12-/m0/s1
InChIKeyHGVBYYDHYMJXNP-LBPRGKRZSA-N
XLogP3.26
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843277
N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 124980742
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
cyclohexyl-[(3S)-3-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 95843254
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
2-hydroxy-1-[3-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 110269085
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 46941875
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 95843275) is tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is HGVBYYDHYMJXNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-17(2,3)25-16(24)23-6-4-5-12(9-23)7-13-8-14(19-10-18-13)21-15-22-20-11-26-15/h8,10-12H,4-7,9H2,1-3H3,(H,18,19,21,22)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 95843275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).