prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate

C17H20N4O3S — CID 108743817

IUPACprop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C17H20N4O3S/c1-3-10-24-17(23)19-16-18-13-5-4-12(11-14(13)25-16)15(22)21-8-6-20(2)7-9-21/h3-5,11H,1,6-10H2,2H3,(H,18,19,23)
InChIKeyGKDQXVYWOKWKRA-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.42
Rot. Bonds4

About prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate

prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 108743817) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
PubChem CID108743817
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameprop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C17H20N4O3S/c1-3-10-24-17(23)19-16-18-13-5-4-12(11-14(13)25-16)15(22)21-8-6-20(2)7-9-21/h3-5,11H,1,6-10H2,2H3,(H,18,19,23)
InChIKeyGKDQXVYWOKWKRA-UHFFFAOYSA-N
XLogP2.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766143
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate (CID 108743817) is prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate is C=CCOC(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1.
What is the InChIKey of prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is GKDQXVYWOKWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-10-24-17(23)19-16-18-13-5-4-12(11-14(13)25-16)15(22)21-8-6-20(2)7-9-21/h3-5,11H,1,6-10H2,2H3,(H,18,19,23).
What are the key properties of prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate?
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 360.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 108743817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).