tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate

C26H30N6O4S — CID 71061211

IUPACtert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C26H30N6O4S/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)16-17-4-6-18(7-5-17)22(34)30-24-20(21(27)33)29-23(37-24)19-8-10-28-11-9-19/h4-11H,12-16H2,1-3H3,(H2,27,33)(H,30,34)
InChIKeyMZMUUNMNMUNYMB-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71061211) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID71061211
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Nametert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C26H30N6O4S/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)16-17-4-6-18(7-5-17)22(34)30-24-20(21(27)33)29-23(37-24)19-8-10-28-11-9-19/h4-11H,12-16H2,1-3H3,(H2,27,33)(H,30,34)
InChIKeyMZMUUNMNMUNYMB-UHFFFAOYSA-N
XLogP3.61
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71060935
5-[[4-[5-(dimethylamino)-5-oxopentyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060796
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate
CID 160932956
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 87521619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate (CID 71061211) is tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is MZMUUNMNMUNYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)16-17-4-6-18(7-5-17)22(34)30-24-20(21(27)33)29-23(37-24)19-8-10-28-11-9-19/h4-11H,12-16H2,1-3H3,(H2,27,33)(H,30,34).
What are the key properties of tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71061211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).