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

C29H37N5O6S — CID 146231977

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C29H37N5O6S/c1-28(2,3)39-26(36)32(7)22-9-8-19(20-10-15-38-17-20)16-21(22)30-24(35)25-31-23(18-41-25)33-11-13-34(14-12-33)27(37)40-29(4,5)6/h8-10,15-18H,11-14H2,1-7H3,(H,30,35)
InChIKeyNUZYOWZJXMYHAS-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.08
Rot. Bonds5

About 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

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 (PubChem CID 146231977) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146231977
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C29H37N5O6S/c1-28(2,3)39-26(36)32(7)22-9-8-19(20-10-15-38-17-20)16-21(22)30-24(35)25-31-23(18-41-25)33-11-13-34(14-12-33)27(37)40-29(4,5)6/h8-10,15-18H,11-14H2,1-7H3,(H,30,35)
InChIKeyNUZYOWZJXMYHAS-UHFFFAOYSA-N
XLogP6.08
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
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 N-[2-[(4-piperazin-1-yl-1,3-thiazole-2-carbonyl)amino]-4-pyridin-4-ylphenyl]carbamate
CID 174967260
tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134519032
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 N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
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-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
CID 172805227
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 164903789
tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
CID 163983538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)cc1NC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1.
What is the InChIKey of 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?
The InChIKey is NUZYOWZJXMYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-28(2,3)39-26(36)32(7)22-9-8-19(20-10-15-38-17-20)16-21(22)30-24(35)25-31-23(18-41-25)33-11-13-34(14-12-33)27(37)40-29(4,5)6/h8-10,15-18H,11-14H2,1-7H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 583.71 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146231977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).