tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate

C28H33N7O3S — CID 21358713

IUPACtert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1-c1noc(-c2sc(Nc3ccc(CN4CCCC4)cc3)nc2N)n1
InChIInChI=1S/C28H33N7O3S/c1-17-7-10-20(31-27(36)37-28(2,3)4)15-21(17)24-33-25(38-34-24)22-23(29)32-26(39-22)30-19-11-8-18(9-12-19)16-35-13-5-6-14-35/h7-12,15H,5-6,13-14,16,29H2,1-4H3,(H,30,32)(H,31,36)
InChIKeyXZKLOYWGXMCVEU-UHFFFAOYSA-N
MW547.69 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate

tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate (PubChem CID 21358713) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate
PubChem CID21358713
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Nametert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1-c1noc(-c2sc(Nc3ccc(CN4CCCC4)cc3)nc2N)n1
InChIInChI=1S/C28H33N7O3S/c1-17-7-10-20(31-27(36)37-28(2,3)4)15-21(17)24-33-25(38-34-24)22-23(29)32-26(39-22)30-19-11-8-18(9-12-19)16-35-13-5-6-14-35/h7-12,15H,5-6,13-14,16,29H2,1-4H3,(H,30,32)(H,31,36)
InChIKeyXZKLOYWGXMCVEU-UHFFFAOYSA-N
XLogP6.44
TPSA131.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate with MolForge

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Related Compounds

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-3-(4-methylphenyl)propanamide
CID 21358465
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide
CID 21358486
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide
CID 21358414
tert-butyl N-[5-[5-[4-amino-2-(3-ethyl-4-methoxy-5-methylanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methoxyphenyl]carbamate
CID 142031922
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 18699961
4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
2-bromo-2-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 114327805
tert-butyl N-[3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-methylphenyl]carbamate;methane
CID 156752068
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate (CID 21358713) is tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1noc(-c2sc(Nc3ccc(CN4CCCC4)cc3)nc2N)n1.
What is the InChIKey of tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate?
The InChIKey is XZKLOYWGXMCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-17-7-10-20(31-27(36)37-28(2,3)4)15-21(17)24-33-25(38-34-24)22-23(29)32-26(39-22)30-19-11-8-18(9-12-19)16-35-13-5-6-14-35/h7-12,15H,5-6,13-14,16,29H2,1-4H3,(H,30,32)(H,31,36).
What are the key properties of tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate?
tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate has a molecular weight of 547.69 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 21358713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).