tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate

C30H34N6O4S2 — CID 58901725

IUPACtert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Nc3ncc(/C=C/c4ccc5nc(N)sc5c4)cn3)cc2)CC1
InChIInChI=1S/C30H34N6O4S2/c1-30(2,3)40-29(37)36-14-12-21(13-15-36)19-42(38,39)24-9-7-23(8-10-24)34-28-32-17-22(18-33-28)5-4-20-6-11-25-26(16-20)41-27(31)35-25/h4-11,16-18,21H,12-15,19H2,1-3H3,(H2,31,35)(H,32,33,34)/b5-4+
InChIKeyFINDGRQEANNALU-SNAWJCMRSA-N
MW606.77 g/mol
LogP6.00
Rot. Bonds7

About tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 58901725) has the molecular formula C30H34N6O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID58901725
Molecular FormulaC30H34N6O4S2
Molecular Weight606.77 g/mol
Exact Mass606.21
IUPAC Nametert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Nc3ncc(/C=C/c4ccc5nc(N)sc5c4)cn3)cc2)CC1
InChIInChI=1S/C30H34N6O4S2/c1-30(2,3)40-29(37)36-14-12-21(13-15-36)19-42(38,39)24-9-7-23(8-10-24)34-28-32-17-22(18-33-28)5-4-20-6-11-25-26(16-20)41-27(31)35-25/h4-11,16-18,21H,12-15,19H2,1-3H3,(H2,31,35)(H,32,33,34)/b5-4+
InChIKeyFINDGRQEANNALU-SNAWJCMRSA-N
XLogP6.00
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate
CID 58901891
tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 163618936
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
CID 155114508
tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 68588599
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 174190116
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate (CID 58901725) is tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Nc3ncc(/C=C/c4ccc5nc(N)sc5c4)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is FINDGRQEANNALU-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H34N6O4S2/c1-30(2,3)40-29(37)36-14-12-21(13-15-36)19-42(38,39)24-9-7-23(8-10-24)34-28-32-17-22(18-33-28)5-4-20-6-11-25-26(16-20)41-27(31)35-25/h4-11,16-18,21H,12-15,19H2,1-3H3,(H2,31,35)(H,32,33,34)/b5-4+.
What are the key properties of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58901725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).