[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate

C26H30ClFN6O4S — CID 87078590

IUPAC[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCC(=O)N1CCNCC1)COC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C26H30ClFN6O4S/c1-33(25(36)30-15-17-5-4-6-19(28)23(17)27)18(9-10-22(35)34-13-11-29-12-14-34)16-38-26(37)32-24-31-20-7-2-3-8-21(20)39-24/h2-8,18,29H,9-16H2,1H3,(H,30,36)(H,31,32,37)/t18-/m1/s1
InChIKeyXODOEZDCMCMFJW-GOSISDBHSA-N
MW577.08 g/mol
LogP4.06
Rot. Bonds9

About [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate (PubChem CID 87078590) has the molecular formula C26H30ClFN6O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate
PubChem CID87078590
Molecular FormulaC26H30ClFN6O4S
Molecular Weight577.08 g/mol
Exact Mass576.17
IUPAC Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCC(=O)N1CCNCC1)COC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C26H30ClFN6O4S/c1-33(25(36)30-15-17-5-4-6-19(28)23(17)27)18(9-10-22(35)34-13-11-29-12-14-34)16-38-26(37)32-24-31-20-7-2-3-8-21(20)39-24/h2-8,18,29H,9-16H2,1H3,(H,30,36)(H,31,32,37)/t18-/m1/s1
InChIKeyXODOEZDCMCMFJW-GOSISDBHSA-N
XLogP4.06
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[4-(3,3-dimethylbutanoyl)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 67890413
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
CID 161047181
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
CID 69010006
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
CID 66623012
(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
CID 66622467
N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide
CID 141232649

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate (CID 87078590) is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCC(=O)N1CCNCC1)COC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate?
The InChIKey is XODOEZDCMCMFJW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30ClFN6O4S/c1-33(25(36)30-15-17-5-4-6-19(28)23(17)27)18(9-10-22(35)34-13-11-29-12-14-34)16-38-26(37)32-24-31-20-7-2-3-8-21(20)39-24/h2-8,18,29H,9-16H2,1H3,(H,30,36)(H,31,32,37)/t18-/m1/s1.
What are the key properties of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate?
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate has a molecular weight of 577.08 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 87078590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).