N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C26H29N5O3S — CID 108766150

IUPACN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1=O
InChIInChI=1S/C26H29N5O3S/c1-17(18-6-4-3-5-7-18)31-16-20(15-23(31)32)24(33)28-26-27-21-9-8-19(14-22(21)35-26)25(34)30-12-10-29(2)11-13-30/h3-9,14,17,20H,10-13,15-16H2,1-2H3,(H,27,28,33)
InChIKeyOAHNVJRLUGINJP-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.23
Rot. Bonds5

About N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108766150) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108766150
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1=O
InChIInChI=1S/C26H29N5O3S/c1-17(18-6-4-3-5-7-18)31-16-20(15-23(31)32)24(33)28-26-27-21-9-8-19(14-22(21)35-26)25(34)30-12-10-29(2)11-13-30/h3-9,14,17,20H,10-13,15-16H2,1-2H3,(H,27,28,33)
InChIKeyOAHNVJRLUGINJP-UHFFFAOYSA-N
XLogP3.23
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108767836
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
(3R)-5-oxo-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 7220338
(3R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 7394287
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-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
4-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 9004705
(3R)-N-(1,3-benzothiazol-2-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364843
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108766150) is N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)CC1=O.
What is the InChIKey of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is OAHNVJRLUGINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17(18-6-4-3-5-7-18)31-16-20(15-23(31)32)24(33)28-26-27-21-9-8-19(14-22(21)35-26)25(34)30-12-10-29(2)11-13-30/h3-9,14,17,20H,10-13,15-16H2,1-2H3,(H,27,28,33).
What are the key properties of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108766150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).