tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate

C27H28N4O3S — CID 58930529

IUPACtert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)sc2c1
InChIInChI=1S/C27H28N4O3S/c1-17-9-14-22-23(15-17)35-25(30-22)28-16-18-10-12-19(13-11-18)24(32)29-20-7-5-6-8-21(20)31-26(33)34-27(2,3)4/h5-15H,16H2,1-4H3,(H,28,30)(H,29,32)(H,31,33)
InChIKeyQUBOXDUDUVOQFC-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.82
Rot. Bonds6

About tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58930529) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58930529
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Nametert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)sc2c1
InChIInChI=1S/C27H28N4O3S/c1-17-9-14-22-23(15-17)35-25(30-22)28-16-18-10-12-19(13-11-18)24(32)29-20-7-5-6-8-21(20)31-26(33)34-27(2,3)4/h5-15H,16H2,1-4H3,(H,28,30)(H,29,32)(H,31,33)
InChIKeyQUBOXDUDUVOQFC-UHFFFAOYSA-N
XLogP6.82
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 145488666
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate
CID 57447387
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58930529) is tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate is Cc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)sc2c1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is QUBOXDUDUVOQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17-9-14-22-23(15-17)35-25(30-22)28-16-18-10-12-19(13-11-18)24(32)29-20-7-5-6-8-21(20)31-26(33)34-27(2,3)4/h5-15H,16H2,1-4H3,(H,28,30)(H,29,32)(H,31,33).
What are the key properties of tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 488.61 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).