tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate

C26H30N4O4S — CID 90800307

IUPACtert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
SMILESCC(=O)Nc1nc(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C26H30N4O4S/c1-17(31)28-24-30-21(22(35-24)23(32)27-16-19-8-6-5-7-9-19)15-12-18-10-13-20(14-11-18)29-25(33)34-26(2,3)4/h5-11,13-14H,12,15-16H2,1-4H3,(H,27,32)(H,29,33)(H,28,30,31)
InChIKeySHYHXXUSBQAWHS-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.16
Rot. Bonds8

About tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate (PubChem CID 90800307) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
PubChem CID90800307
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nametert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
SMILESCC(=O)Nc1nc(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C26H30N4O4S/c1-17(31)28-24-30-21(22(35-24)23(32)27-16-19-8-6-5-7-9-19)15-12-18-10-13-20(14-11-18)29-25(33)34-26(2,3)4/h5-11,13-14H,12,15-16H2,1-4H3,(H,27,32)(H,29,33)(H,28,30,31)
InChIKeySHYHXXUSBQAWHS-UHFFFAOYSA-N
XLogP5.16
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87759902
tert-butyl N-[4-(benzylcarbamoyl)-3-hydroxyphenyl]carbamate
CID 11566333
[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86616189
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate
CID 91616439
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
CID 173149597
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate (CID 90800307) is tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate is CC(=O)Nc1nc(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate?
The InChIKey is SHYHXXUSBQAWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17(31)28-24-30-21(22(35-24)23(32)27-16-19-8-6-5-7-9-19)15-12-18-10-13-20(14-11-18)29-25(33)34-26(2,3)4/h5-11,13-14H,12,15-16H2,1-4H3,(H,27,32)(H,29,33)(H,28,30,31).
What are the key properties of tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate has a molecular weight of 494.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 90800307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).