tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C29H33N7O4S — CID 71602409

IUPACtert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cc(N)n(-c3nc(C(=O)Nc4ccccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)n2)cc1
InChIInChI=1S/C29H33N7O4S/c1-29(2,3)40-28(38)35-15-13-34(14-16-35)24-8-6-5-7-21(24)31-26(37)23-18-41-27(32-23)36-25(30)17-22(33-36)19-9-11-20(39-4)12-10-19/h5-12,17-18H,13-16,30H2,1-4H3,(H,31,37)
InChIKeySAKVXXBJEGDYLO-UHFFFAOYSA-N
MW575.70 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 71602409) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID71602409
Molecular FormulaC29H33N7O4S
Molecular Weight575.70 g/mol
Exact Mass575.23
IUPAC Nametert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cc(N)n(-c3nc(C(=O)Nc4ccccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)n2)cc1
InChIInChI=1S/C29H33N7O4S/c1-29(2,3)40-28(38)35-15-13-34(14-16-35)24-8-6-5-7-21(24)31-26(37)23-18-41-27(32-23)36-25(30)17-22(33-36)19-9-11-20(39-4)12-10-19/h5-12,17-18H,13-16,30H2,1-4H3,(H,31,37)
InChIKeySAKVXXBJEGDYLO-UHFFFAOYSA-N
XLogP4.90
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 59222348
tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 158127257
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 59496775
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582
ethane;2-indazol-1-yl-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 143756710
2-(4-methoxyphenyl)-N-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 56503203
tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
CID 58919884
N-[3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazol-5-yl]acetamide
CID 1498355
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162085304
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 71602409) is tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is COc1ccc(-c2cc(N)n(-c3nc(C(=O)Nc4ccccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SAKVXXBJEGDYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-29(2,3)40-28(38)35-15-13-34(14-16-35)24-8-6-5-7-21(24)31-26(37)23-18-41-27(32-23)36-25(30)17-22(33-36)19-9-11-20(39-4)12-10-19/h5-12,17-18H,13-16,30H2,1-4H3,(H,31,37).
What are the key properties of tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 575.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71602409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).