1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

C21H27N5O3S — CID 108743838

IUPAC1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1
InChIInChI=1S/C21H27N5O3S/c1-14(27)25-7-5-15(6-8-25)19(28)23-21-22-17-4-3-16(13-18(17)30-21)20(29)26-11-9-24(2)10-12-26/h3-4,13,15H,5-12H2,1-2H3,(H,22,23,28)
InChIKeyDYXPRTPBIPNDPZ-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.88
Rot. Bonds3

About 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (PubChem CID 108743838) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
PubChem CID108743838
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1
InChIInChI=1S/C21H27N5O3S/c1-14(27)25-7-5-15(6-8-25)19(28)23-21-22-17-4-3-16(13-18(17)30-21)20(29)26-11-9-24(2)10-12-26/h3-4,13,15H,5-12H2,1-2H3,(H,22,23,28)
InChIKeyDYXPRTPBIPNDPZ-UHFFFAOYSA-N
XLogP1.88
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108766150
1-(4-chlorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17119260
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766143
N-(6-methyl-1,3-benzothiazol-2-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-4-carboxamide
CID 50767396
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (CID 108743838) is 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1.
What is the InChIKey of 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is DYXPRTPBIPNDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(27)25-7-5-15(6-8-25)19(28)23-21-22-17-4-3-16(13-18(17)30-21)20(29)26-11-9-24(2)10-12-26/h3-4,13,15H,5-12H2,1-2H3,(H,22,23,28).
What are the key properties of 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 108743838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).