tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate

C28H28N4O3S — CID 57447387

IUPACtert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)CCC2Nc1nc2ccccc2s1
InChIInChI=1S/C28H28N4O3S/c1-28(2,3)35-27(34)32-22-9-5-4-8-21(22)29-25(33)18-12-14-19-17(16-18)13-15-20(19)30-26-31-23-10-6-7-11-24(23)36-26/h4-12,14,16,20H,13,15H2,1-3H3,(H,29,33)(H,30,31)(H,32,34)
InChIKeyWQJLKCKWGVXACR-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.99
Rot. Bonds5

About tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate (PubChem CID 57447387) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate
PubChem CID57447387
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Nametert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)CCC2Nc1nc2ccccc2s1
InChIInChI=1S/C28H28N4O3S/c1-28(2,3)35-27(34)32-22-9-5-4-8-21(22)29-25(33)18-12-14-19-17(16-18)13-15-20(19)30-26-31-23-10-6-7-11-24(23)36-26/h4-12,14,16,20H,13,15H2,1-3H3,(H,29,33)(H,30,31)(H,32,34)
InChIKeyWQJLKCKWGVXACR-UHFFFAOYSA-N
XLogP6.99
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930529
1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650362
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
CID 175590960
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate (CID 57447387) is tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)CCC2Nc1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate?
The InChIKey is WQJLKCKWGVXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-28(2,3)35-27(34)32-22-9-5-4-8-21(22)29-25(33)18-12-14-19-17(16-18)13-15-20(19)30-26-31-23-10-6-7-11-24(23)36-26/h4-12,14,16,20H,13,15H2,1-3H3,(H,29,33)(H,30,31)(H,32,34).
What are the key properties of tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate has a molecular weight of 500.62 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 57447387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).