tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate

C20H20N6O3S2 — CID 131740223

IUPACtert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc2ccc(Sc3cnc4ncccn34)cc2s1
InChIInChI=1S/C20H20N6O3S2/c1-20(2,3)29-19(28)23-10-15(27)25-18-24-13-6-5-12(9-14(13)31-18)30-16-11-22-17-21-7-4-8-26(16)17/h4-9,11H,10H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyZTGAIOHBECNXPT-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 131740223) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID131740223
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Nametert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc2ccc(Sc3cnc4ncccn34)cc2s1
InChIInChI=1S/C20H20N6O3S2/c1-20(2,3)29-19(28)23-10-15(27)25-18-24-13-6-5-12(9-14(13)31-18)30-16-11-22-17-21-7-4-8-26(16)17/h4-9,11H,10H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyZTGAIOHBECNXPT-UHFFFAOYSA-N
XLogP3.95
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 87403935
tert-butyl N-[2-oxo-2-([1,3]thiazolo[4,5-c]pyridin-2-ylamino)ethyl]carbamate
CID 15593546
tert-butyl N-[2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 164906992
N-(6-methyl-1,3-benzothiazol-2-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 24578579
N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87403174
2-(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)acetamide
CID 90993446
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-(6-ethoxy-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315703
tert-butyl N-[2-oxo-2-(thieno[2,3-b]pyridin-3-ylamino)ethyl]carbamate
CID 15342494
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate (CID 131740223) is tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1nc2ccc(Sc3cnc4ncccn34)cc2s1.
What is the InChIKey of tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is ZTGAIOHBECNXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-20(2,3)29-19(28)23-10-15(27)25-18-24-13-6-5-12(9-14(13)31-18)30-16-11-22-17-21-7-4-8-26(16)17/h4-9,11H,10H2,1-3H3,(H,23,28)(H,24,25,27).
What are the key properties of tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 131740223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).