tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate

C23H32N4O3S — CID 99787982

IUPACtert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C23H32N4O3S/c1-16-9-11-27(22(29)30-23(2,3)4)14-19(16)25-20(28)18-8-6-7-17(13-18)15-31-21-24-10-12-26(21)5/h6-8,10,12-13,16,19H,9,11,14-15H2,1-5H3,(H,25,28)/t16-,19-/m1/s1
InChIKeyFBCQVUBJENOWBJ-VQIMIIECSA-N
MW444.60 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 99787982) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID99787982
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Nametert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C23H32N4O3S/c1-16-9-11-27(22(29)30-23(2,3)4)14-19(16)25-20(28)18-8-6-7-17(13-18)15-31-21-24-10-12-26(21)5/h6-8,10,12-13,16,19H,9,11,14-15H2,1-5H3,(H,25,28)/t16-,19-/m1/s1
InChIKeyFBCQVUBJENOWBJ-VQIMIIECSA-N
XLogP4.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylmethoxycyclopentyl)benzamide
CID 71846698
tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 169128359
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
CID 84750863
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
CID 68690327
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
CID 99787984
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate (CID 99787982) is tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(CSc2nccn2C)c1.
What is the InChIKey of tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is FBCQVUBJENOWBJ-VQIMIIECSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16-9-11-27(22(29)30-23(2,3)4)14-19(16)25-20(28)18-8-6-7-17(13-18)15-31-21-24-10-12-26(21)5/h6-8,10,12-13,16,19H,9,11,14-15H2,1-5H3,(H,25,28)/t16-,19-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 99787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).