tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate

C22H27N5O3S — CID 162346648

IUPACtert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C2\NC(=O)/C(=C/c3ccc4ncsc4c3)N2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)30-21(29)27-8-6-14(7-9-27)12-23-20-25-17(19(28)26-20)10-15-4-5-16-18(11-15)31-13-24-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H2,23,25,26,28)/b17-10-
InChIKeyNPCHLCRENQCWNN-YVLHZVERSA-N
MW441.56 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 162346648) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID162346648
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C2\NC(=O)/C(=C/c3ccc4ncsc4c3)N2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)30-21(29)27-8-6-14(7-9-27)12-23-20-25-17(19(28)26-20)10-15-4-5-16-18(11-15)31-13-24-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H2,23,25,26,28)/b17-10-
InChIKeyNPCHLCRENQCWNN-YVLHZVERSA-N
XLogP3.36
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-benzothiazolylmethylene)-3,5-dihydro-2-(((1S)-1-(methoxymethyl)-3-methylbutyl)amino)-4H-Imidazol-4-one, (5Z)-
CID 162346700
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 127032024
Leucettinib-92
CID 162346766
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 3241034
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 3971884
2-(4-ethyl-1-piperazinyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 6459071
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 16196309
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 18578590
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24981023
Tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 551120
(4Z)-2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
CID 156483956
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-benzyliminoimidazolidin-4-one
CID 156483958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate (CID 162346648) is tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C/N=C2\NC(=O)/C(=C/c3ccc4ncsc4c3)N2)CC1.
What is the InChIKey of tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NPCHLCRENQCWNN-YVLHZVERSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,3)30-21(29)27-8-6-14(7-9-27)12-23-20-25-17(19(28)26-20)10-15-4-5-16-18(11-15)31-13-24-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H2,23,25,26,28)/b17-10-.
What are the key properties of tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 162346648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).