tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate

C30H37N5O5S — CID 134558793

IUPACtert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C30H37N5O5S/c1-29(2,3)39-27(37)32-22-13-12-21(20-10-8-7-9-11-20)18-23(22)31-25(36)26-33-24(19-41-26)34-14-16-35(17-15-34)28(38)40-30(4,5)6/h7-13,18-19H,14-17H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyZGJKFIBOUVXQFD-UHFFFAOYSA-N
MW579.72 g/mol
LogP6.47
Rot. Bonds5

About tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate (PubChem CID 134558793) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
PubChem CID134558793
Molecular FormulaC30H37N5O5S
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Nametert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C30H37N5O5S/c1-29(2,3)39-27(37)32-22-13-12-21(20-10-8-7-9-11-20)18-23(22)31-25(36)26-33-24(19-41-26)34-14-16-35(17-15-34)28(38)40-30(4,5)6/h7-13,18-19H,14-17H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyZGJKFIBOUVXQFD-UHFFFAOYSA-N
XLogP6.47
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-[(4-piperazin-1-yl-1,3-thiazole-2-carbonyl)amino]-4-pyridin-4-ylphenyl]carbamate
CID 174967260
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 157358895
tert-butyl 4-[2-[[5-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 146231977
tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134519032
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
CID 121346319
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate
CID 134518951
4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 157396916
lithium;N-[2-amino-5-(furan-3-yl)phenyl]-4-methyl-5-piperazin-1-yl-1,3-thiazole-2-carboxamide;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-4-methyl-1,3-thiazol-5-yl]piperazine-1-carboxylate;4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
CID 158470964
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate (CID 134558793) is tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?
The InChIKey is ZGJKFIBOUVXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-29(2,3)39-27(37)32-22-13-12-21(20-10-8-7-9-11-20)18-23(22)31-25(36)26-33-24(19-41-26)34-14-16-35(17-15-34)28(38)40-30(4,5)6/h7-13,18-19H,14-17H2,1-6H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134558793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).