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

C25H29N5O5S2 — CID 59222348

IUPACtert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C25H29N5O5S2/c1-25(2,3)35-24(33)30-12-10-29(11-13-30)19-8-6-5-7-16(19)26-21(31)18-15-37-23(28-18)27-17-9-14-36-20(17)22(32)34-4/h5-9,14-15H,10-13H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyHCGUOOLWGSUDGH-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.04
Rot. Bonds6

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

tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59222348) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59222348
Molecular FormulaC25H29N5O5S2
Molecular Weight543.67 g/mol
Exact Mass543.16
IUPAC Nametert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C25H29N5O5S2/c1-25(2,3)35-24(33)30-12-10-29(11-13-30)19-8-6-5-7-16(19)26-21(31)18-15-37-23(28-18)27-17-9-14-36-20(17)22(32)34-4/h5-9,14-15H,10-13H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyHCGUOOLWGSUDGH-UHFFFAOYSA-N
XLogP5.04
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965618
methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965268
3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 24965270
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
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 59222370
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126661530
2-(cyclohexylmethylamino)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 143665693
4-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-3-carboxylic acid
CID 24967759
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-[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 59222348) is tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is COC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cs1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is HCGUOOLWGSUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-25(2,3)35-24(33)30-12-10-29(11-13-30)19-8-6-5-7-16(19)26-21(31)18-15-37-23(28-18)27-17-9-14-36-20(17)22(32)34-4/h5-9,14-15H,10-13H2,1-4H3,(H,26,31)(H,27,28).
What are the key properties of tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 5.04, 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-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59222348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).