tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate

C29H34N6O3S — CID 162688445

IUPACtert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C29H34N6O3S/c1-17-11-23(12-18(2)31-17)25-24(22-10-8-9-21(13-22)14-30)32-26(39-25)33-27(36)34-15-20(4)35(16-19(34)3)28(37)38-29(5,6)7/h8-13,19-20H,15-16H2,1-7H3,(H,32,33,36)/t19-,20-/m0/s1
InChIKeyVMIOHXSUQUGYBI-PMACEKPBSA-N
MW546.70 g/mol
LogP6.22
Rot. Bonds3

About tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 162688445) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID162688445
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC Nametert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C29H34N6O3S/c1-17-11-23(12-18(2)31-17)25-24(22-10-8-9-21(13-22)14-30)32-26(39-25)33-27(36)34-15-20(4)35(16-19(34)3)28(37)38-29(5,6)7/h8-13,19-20H,15-16H2,1-7H3,(H,32,33,36)/t19-,20-/m0/s1
InChIKeyVMIOHXSUQUGYBI-PMACEKPBSA-N
XLogP6.22
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 162688361
tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169002946
tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 166959550
(1S,4S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162688343
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 162688234
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688235
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688220

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 162688445) is tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate is Cc1cc(-c2sc(NC(=O)N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is VMIOHXSUQUGYBI-PMACEKPBSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-17-11-23(12-18(2)31-17)25-24(22-10-8-9-21(13-22)14-30)32-26(39-25)33-27(36)34-15-20(4)35(16-19(34)3)28(37)38-29(5,6)7/h8-13,19-20H,15-16H2,1-7H3,(H,32,33,36)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162688445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).