tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane

C25H37N7O3S — CID 143666047

IUPACtert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.CC1=CN(c2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)N(C)C1
InChIInChI=1S/C23H31N7O3S.C2H6/c1-16-13-27(5)30(14-16)21-26-18(15-34-21)20(31)25-17-12-24-7-6-19(17)28-8-10-29(11-9-28)22(32)33-23(2,3)4;1-2/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,25,31);1-2H3
InChIKeyOSANOPCIKXFVLU-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane (PubChem CID 143666047) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
PubChem CID143666047
Molecular FormulaC25H37N7O3S
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC Nametert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
SMILESCC.CC1=CN(c2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)N(C)C1
InChIInChI=1S/C23H31N7O3S.C2H6/c1-16-13-27(5)30(14-16)21-26-18(15-34-21)20(31)25-17-12-24-7-6-19(17)28-8-10-29(11-9-28)22(32)33-23(2,3)4;1-2/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,25,31);1-2H3
InChIKeyOSANOPCIKXFVLU-UHFFFAOYSA-N
XLogP4.44
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261
tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 59332368
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569385
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 162231885
2-(3-oxopiperazin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24954454
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 59496775
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
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane?
The IUPAC name of 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) is tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane is CC.CC1=CN(c2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)N(C)C1.
What is the InChIKey of tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane?
The InChIKey is OSANOPCIKXFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S.C2H6/c1-16-13-27(5)30(14-16)21-26-18(15-34-21)20(31)25-17-12-24-7-6-19(17)28-8-10-29(11-9-28)22(32)33-23(2,3)4;1-2/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,25,31);1-2H3.
What are the key properties of tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane has a molecular weight of 515.68 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143666047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).