tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate

C30H38N6O5S — CID 87393674

IUPACtert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C30H38N6O5S/c1-30(2,3)41-29(39)34-25-8-5-4-7-24(25)32-26(37)22-12-10-21(11-13-22)23(9-6-15-36-16-18-40-19-17-36)33-27(38)35-28-31-14-20-42-28/h4-5,7-8,10-14,20,23H,6,9,15-19H2,1-3H3,(H,32,37)(H,34,39)(H2,31,33,35,38)
InChIKeyYCAQJQJCABZEFQ-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.72
Rot. Bonds10

About tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate (PubChem CID 87393674) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
PubChem CID87393674
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Nametert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C30H38N6O5S/c1-30(2,3)41-29(39)34-25-8-5-4-7-24(25)32-26(37)22-12-10-21(11-13-22)23(9-6-15-36-16-18-40-19-17-36)33-27(38)35-28-31-14-20-42-28/h4-5,7-8,10-14,20,23H,6,9,15-19H2,1-3H3,(H,32,37)(H,34,39)(H2,31,33,35,38)
InChIKeyYCAQJQJCABZEFQ-UHFFFAOYSA-N
XLogP5.72
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87638720
tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68560109
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87637634
tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054141
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
N-(2-aminophenyl)-5-[4-morpholin-4-yl-1-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]butyl]pyridine-2-carboxamide
CID 87637281
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 170452237
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224861
tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
CID 68807797
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68555285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate (CID 87393674) is tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)Nc2nccs2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is YCAQJQJCABZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-30(2,3)41-29(39)34-25-8-5-4-7-24(25)32-26(37)22-12-10-21(11-13-22)23(9-6-15-36-16-18-40-19-17-36)33-27(38)35-28-31-14-20-42-28/h4-5,7-8,10-14,20,23H,6,9,15-19H2,1-3H3,(H,32,37)(H,34,39)(H2,31,33,35,38).
What are the key properties of tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 594.74 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 87393674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).