tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate

C21H28N4O4S — CID 153401141

IUPACtert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(N(C(N)=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1O
InChIInChI=1S/C21H28N4O4S/c1-13-10-14(7-8-16(13)26)18-23-17(12-30-18)25(19(22)27)15-6-5-9-24(11-15)20(28)29-21(2,3)4/h7-8,10,12,15,26H,5-6,9,11H2,1-4H3,(H2,22,27)/t15-/m0/s1
InChIKeyXZXBGGGIMBIHOV-HNNXBMFYSA-N
MW432.55 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 153401141) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
PubChem CID153401141
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(N(C(N)=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1O
InChIInChI=1S/C21H28N4O4S/c1-13-10-14(7-8-16(13)26)18-23-17(12-30-18)25(19(22)27)15-6-5-9-24(11-15)20(28)29-21(2,3)4/h7-8,10,12,15,26H,5-6,9,11H2,1-4H3,(H2,22,27)/t15-/m0/s1
InChIKeyXZXBGGGIMBIHOV-HNNXBMFYSA-N
XLogP4.11
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate
CID 151454834
tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 150361951
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093
tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401131
tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
CID 166104127
tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401139
tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 60597678
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933995
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate (CID 153401141) is tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate is Cc1cc(-c2nc(N(C(N)=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cs2)ccc1O.
What is the InChIKey of tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is XZXBGGGIMBIHOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-13-10-14(7-8-16(13)26)18-23-17(12-30-18)25(19(22)27)15-6-5-9-24(11-15)20(28)29-21(2,3)4/h7-8,10,12,15,26H,5-6,9,11H2,1-4H3,(H2,22,27)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 153401141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).